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1.
Abstract
A cadmium(II) coordination polymer [Cd2(2-mBIM)2Cl2(C4H4O4)(H2O)2(H2O)] n (1) (wherein 2-mBIM = bis(2-methylimidazo-1-yl) methane, C4H4O4 = succinate anion) has been synthesized and characterized by X-ray diffraction. Complex 1 crystallizes in the monoclinic space group C2/c with a = 23.5265(15) ?, b = 7.3558(5) ?, c = 17.4771(11) ?, β = 90.3560(10)°, V = 3024.5(3) ?3, Z = 4. Each Cd(II) atom is octahedrally coordinated and connected with two adjacent Cd(II) atoms by two individual 2-mBIM ligands in a trans-configuration to form one-dimensional (1D) helical structure. Such 1D helical chain structures were connected to each other via the succinate anion ligands and result in the formation of a two-dimensional (2D) framework. Meanwhile, an overall three-dimensional (3D) supramolecular network was formed via the weak hydrogen bond interactions between metal-coordination and free water molecules. 相似文献2.
The tetrabutylammonium salt of mononiobotungstate [(n-C4H9)4N]3NbW5O19 (1) and the tetrabutylammonium salt of monovanadotungstate [(n-C4H9)4N]3VW5O19 (2) are isotypes; both crystallize in the monoclinic system, space group C2/c (N° 15) with Z=8. The cell parameters for 1 are a=30.4038(8) ?, b=18.5948(8) ?, c=27.3330(3) ?, β=112.4555(6)°, V=14281.1(7) ?3 and the final reliability factors are R=0.043 and R
w=0.047 for 5801 reflections. The cell parameters for 2 are a=30.096(8) ?, b=18.373(3) ?, c= 27.201(6) ?, β=112.402(14)°, V=13906(5) ?3 and the final reliability factors are R=0.048 and R
w=0.054 for 6122 reflections. Both anions, [NbW5O19]
3− and [VW5O19]
3− exhibit the Lindqvist structure of the parent hexatungstate anion. The six metal positions are disordered and for each metal
site the occupation factor is close to 1/6 M (M=Nb, V) and 5/6 W. Furthermore the two compounds were characterized by IR in
the solid state, and 183W solution NMR. The 183W spectrum of [NbW5O19]
3− presents two resonances with relative intensities 4:1 in agreement with the C4v symmetry of the anion. 相似文献
3.
Abstract
A new acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2 has been synthesized and characterized by elemental analysis, 1H, 13C and 31P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å3, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO2–C6H4–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network. 相似文献4.
Jinling Li Ziwei Gao Caiyun Zhang Lingxiang Gao 《Journal of chemical crystallography》2009,39(9):623-631
Abstract Based on the reaction between Cp2TiCl2 and substituted salicylic acids in the presence of β-cyclodextrin polymer (β-CDP), three four-coordinated titanocene complexes
[(η5-C5H5)2Ti(S,O′)(OCC6H4)·(C6H6)0.5] (1), [(η5-C5H5)2Ti{(O,O′)(3,5-Cl2-OCC6H2)}] (2) and [(η5-C5H5)2Ti{(O,O′)(3,5-(NO2)2-OCC6H2)}] (3) were synthesized in high yields and their crystal structures have been determined by single-crystal X-ray diffraction. The
structure of 1 has a Monoclinic space group P21/c with a = 8.313(3) ?, b = 9.960(4) ?, c = 22.330(8) ?, β = 111.856(11)° and Z = 4. The structure of 2 has a Monoclinic space group P21/c with a = 8.0577(13) ?, b = 8.9022(14) ?, c = 21.977(4) ?, β = 96.298(3)° and Z = 4. The structure of 3 has a Triclinic space group P-1 with a = 8.1687(11) ?, b = 8.3027(11) ?, c = 12.7164(17) ?, α = 102.930(2)°, β = 100.479(2)°, γ = 95.458(2)° and Z = 2. Each of the complexes exhibits a three-dimensional framework constructed through weak interactions, which are hydrogen
bonding, π–π stacking and C–H···π interactions. It was found that the variation of the substituted salicylate ligands affect
the weak interactions as well as the specific framework structure that forms.
Graphical Abstract Three four-coordinated titanocene complexes [(η5-C5H5)2Ti(S,O′)(OCC6H4)·(C6H6)0.5] (1), [(η5-C5H5)2Ti{(O,O′)(3,5-Cl2-OCC6H2)}] (2) and [(η5-C5H5)2Ti{(O,O′)(3,5-(NO2)2-OCC6H2)}] (3) were synthesized in high yields, each of the complexes exhibits a three-dimensional framework constructed through weak interactions.
It was found that simple variation of the substituted salicylate ligands affect the weak interactions as well as the specific
framework structure that forms.
. 相似文献
5.
Lijie Han Xiaochang Sun Yalin Zhu Wanli Zhou Qi Chen Yan Xu 《Journal of chemical crystallography》2010,40(7):579-582
Abstract
Erbium (III) coordination compound with the formula [Er(IN)3(H2O)2]n 1 (HIN = isonicotinic acid) was synthesized by mixing Er2O3 with isonicotinic acid under hydrothermal condition. The structure of the title compound was determined by single crystal X-ray diffraction analysis, which reveals that the 1-D chain-like structure is formed by the erbium polyhedra through the carboxyl groups of IN. It crystallizes in the monoclinic system, possesses space group C2/c, with lattice parameters: a = 20.229(10) ?, b = 11.594(6) ?, c = 9.871(5) ?, α = γ=90°, β = 115.509(6)°, V = 2089.3(18) ?3, and D calc = 1.811 mg/cm3 for Z = 4, F(000) = 1108, GOF = 1.109, R1 = 0.0675. Compound 1 has been characterized by IR absorption spectroscopy, ultraviolet excitation and emission spectrum. 相似文献6.
Abstract The zinc(II) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Zn(2-(2-hydroxyphenyl)benzimidazolate)2]·C2H5OH (1 · C2H5OH) has been synthesized and characterized by X-ray crystallography and photoluminescent analysis. The complex crystallizes
in monoclinic space group P21/c with cell parameters a = 10.156(1) ?, b = 25.771(3) ?, c = 9.674(1) ?, α = 90°, β = 103.641(2)°, γ = 90°, Z = 4, V = 2460.4(4) ?3. The central Zn(II) is four-coordinate and has a tetrahedral geometry. The steady-state and time-resolved photoluminescent
spectra for the title compound have also been studied. The emission property can be ascribed to ligand-centered charge-transfer
transition (LCCT) with π → π* property.
Index Abstract
A new co-crystal of Zn(II) complex of 2-(2-hydroxylphenyl)benzimidazole with ethanol solvate has been prepared, characterized
by X-ray crystallography and fluorescent studies.
相似文献
7.
Both compounds of CuBr⋅C6H4N3(OC3H5) (sp. gr. P1, a = 7.633(1) Å, b = 9.987(1) Å, c = 14.898(2) Å, α = 104.75(1)∘, β = 94.76(1)∘, γ = 106.90(1)∘) (I) and 2CuCl⋅C6H4N3(OC3H5) (sp. gr. Cc, a = 11.2483(4) Å, b = 16.7076(6) Å, c = 7.2948(3) Å, β = 118.612(2)∘) (II) composition were prepared by alternating-current electrochemical synthesis. In I due to a bridging function of organic moieties 16-membered cycles appear which are combined into ribbons {Cu2Br2[(C6H4N3(OC3H5)]2}n. Each of two crystallographically independent copper atom possesses a trigonal-pyramidal arrangement with different degree of tetrahedral distortion. Distinctive numbers of hydrogen bonds around Br1 and Br2 atoms cause rather appreciable distinctions in copper–olefinic bond interaction effectiveness for each metal atom. In II Cu2Cl2 rhombs are joined to infinite chains oriented along [010] direction. Each ligand molecule is also coordinated through the C=C—bond of the allylic group to copper atom of one inorganic chain and through the nitrogen atom to a metal atom belonging to another copper-halide chain. Cu1 atoms is tetrahedrally surrounded by three chlorine atoms and nitrogen one, whereas a trigonal-planar arrangement of Cu2 atom is formed by two halogen atoms and slightly disordered olefinic group. 相似文献
8.
Robert K. Thomson Christopher R. Graves Brian L. Scott Jaqueline L. Kiplinger 《Journal of chemical crystallography》2011,41(8):1241-1244
Abstract
The title compound (C5Me5)2U(OtBu)(SePh) (1) was synthesized and characterized by NMR spectroscopy, elemental analysis, and X-ray crystallography. This system represents a unique example of an actinide complex with two different group 16 elements coordinated to the metal center and the first mixed-ligand actinide alkoxide-selenide complex. The complex crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 17.830(7) ?, b = 14.973(6) ?, c = 21.254(8) ?, V = 5674(4) ?3, Z = 8, D calc = 1.727 Mg/m3. The uranium(IV) mixed-ligand alkoxide-selenide complex adopts a pseudo-tetrahedral geometry, with the tert-butoxide and phenylselenide ligands occupying the plane bisecting the metallocene unit. Structural comparisons of the complex (C5Me5)2U(OtBu)(SePh) (1) are made with related selenide and alkoxide uranium(IV) complexes. 相似文献9.
Rex A. Palmer Brian S. Potter Madeleine Helliwell Michael J. Leach Babur Z. Chowdhry 《Journal of chemical crystallography》2009,39(1):36-41
Abstract The X-ray crystal structures of (I), the base 4030W92, 5-(2,3-dichlorophenyl)-2,4-diamino-6-fluoromethyl-pyrimidine, C11H9Cl2FN4, and (II) 227C89, the methanesulphonic acid salt of 5-(2,6-dichlorophenyl)-1-H-2,4-diamino-6-methyl-pyrimidine, C11H11Cl2N4 · CH3O3S, have been carried out at low temperature. A detailed comparison of the two structures is given. Structure (I) is non-centrosymmetric, crystallizing in space group P21 with unit cell a = 10.821(3), b = 8.290(3), c = 13.819(4) ?, β = 105.980(6)°, V = 1191.8(6) ?3, Z = 4 (two molecules per asymmetric unit) and density (calculated) = 1.600 mg/m3. Structure (II) crystallizes in the triclinic space group with unit cell a = 7.686(2), b = 8.233(2), c = 12.234(2) ?, α = 78.379(4), β = 87.195(4), γ = 86.811(4)°, V = 756.6(2) ?3, Z = 2, density (calculated) = 1.603 mg/m3. Final R indices [I > 2sigma(I)] are R1 = 0.0572, wR2 = 0.1003 for (I) and R1 = 0.0558, wR2 = 0.0982 for (II). R indices (all data) are R1 = 0.0983, wR2 = 0.1116 for (I) and R1 = 0.1009, wR2 = 0.1117 for (II). 5-Phenyl-2,4 diaminopyrimidine and 6-phenyl-1,2,4 triazine derivatives, which include lamotrigine (3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine),
have been investigated for some time for their effects on the central nervous system. The three dimensional structures reported
here form part of a newly developed data base for the detailed investigation of members of this structural series and their
biological activities.
Index Abstract Low temperature X-ray structures of (I): the base 5-(2,3-dichlorophenyl)-2,4-diamino-6-fluoromethyl-pyrimidine (4030W92); and (II): 5-(2,6-dichlorophenyl)-1-H-2,4-diamino-6-methyl-pyrimidine methanesulphonic acid salt (227C89) are presented. Both drugs
act on the central nervous system. (I) crystallizes in non-centrosymmetric space group P21 with two molecules A and B per asymmetric unit cell and (II) is triclinic in space group . The absolute configuration of (I) is determined.
相似文献
10.
Feng Liu Weiping Zhang Shuiyang He Liujie Wang Xiangrong Liu 《Journal of chemical crystallography》2008,38(10):755-760
Abstract A novel binuclear Smarium (III) complex with N-(2-propionic acid)-salicyloyl hydrazone (C10H10N2O4, H3L) was prepared and characterized. The crystal structure of [Sm2(H2L)2(HL)2(H2O)4] (1) was determined by X-ray single crystal diffractometry. 1 crystallizes in the monoclinic systerm, space group P2(1)/c,
with a = 0.10229(2), c = 31.549(7), b = 0.70599(15) nm, and Z = 4. In the structure, Sm(III) is nine-coordinated by carboxyl O and acyl O atoms and imido N atoms
of two ligands (H2L and HL forms) and O atoms from two water molecules. H2L and HL act as tridentate ligands which form two stable five-numbered chelating rings sharing one edge in the keto form for
each ligand, and the carboxyl groups of two ligands were coordinated via bidentated bridging form. The coordination polyhedron
around Sm (III) was described as a monocapped square antiprism. The inter- and intramolecular hydrogen bonds resulted in a
three-dimensional network and provided extra stability for the structure. The complex was researched the interaction with
calf thymus DNA by electronic absorption titration and emission titration. The results show that the complex is bound to calf
thymus DNA mainly by intercalation .The complex also shows good fluorescence property.
Index Abstract The title compound, [Sm2(H2L)2(HL)2(H2O)4] was synthesized by the treatment of N-(2-propionic acid)-salicyloyl hydrazone (C10H10N2O4, H3L) and Sm(NO3) · 4H2O and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that Sm (III) is nine-coordinated
by carboxyl O and acyl O atoms and imido N atoms of two ligands (H2L and HL forms) and O atoms from two water molecules. The carboxyl groups of two ligands were coordinated via bidentated bridging
form. The coordination polyhedron around Sm (III) was described as a monocapped square antiprism. The inter- and intramolecular
hydrogen bonds resulted in a three-dimensional network and provided extra stability for the structure.
相似文献
11.
A. Tadjarodi F. Adhami Z. Gharehdaghi G. Kickelbick 《Journal of chemical crystallography》2009,39(5):368-371
Abstract A novel cadmium complex [Cd(C7H4NS2)2(phen)] was synthesized by the reaction of a polymeric complex, [Cd(C7H4NS2)2]
n
, with 1,10-phenanthroline (phen) as a ligand. The crystal structure was determined by single-crystal X-ray diffraction. The
crystallographic data are: triclinic , a = 8.3670(6) ?, b = 10.9898(8) ?, c = 17.1404(13) ?, α = 95.567(2)o, β = 95.881(2)o, γ = 109.034(1)o, V = 1471.26(19) ?3 and Z = 2. The final R value is 0.0375 for 7154 reflections. The compound [Cd(C7H4NS2)2(phen)] is monomeric revealing a coordination sphere of N4S2 type. The Cd atom is surrounded by two thiazole N atoms, two exocyclic S atoms from two bidentate 1,3-benzothiazole-2-thiolate
anions and two 1,10-phenanthroline N atoms. The Cd cation is six-coordinate with a distorted octahedral geometry.
Graphical Abstract The synthesis and crystal structure of a novel monomeric complex ‘[Cd(C7H4NS2)2(phen)]’ obtained by the reaction of polymeric complex, [Cd(C7H4NS2)2]
n
, with 1,10-phenanthroline is reported.
相似文献
12.
Valerio Bertolasi Naomi Hunter Keith Vaughan 《Journal of chemical crystallography》2009,39(5):372-376
Abstract The crystal structures of 1,2-bis-{(2-aminobenzoyl-)amino}ethane(1), 1,4-bis-{(2-aminobenzoyl-)amino}butane(2) and 2,2-dimethyl-1,3-bis-{(2-aminobenzoyl-)amino}-propane(3) have been determined by single crystal X-ray diffraction analysis. 1 and 2 are centrosymmetric molecules which lie on crystallographic centers of symmetry and adopt extended conformations. On the
other hand, owing to the odd number of carbon atoms in the spacer unit, 3 does not show centrosymmetry, but crystallizes in a non-centrosymmetric space group and assumes a folded conformation. The
crystal structures of 1, 2 and 3 are compared with the known structures of anthranilamide (7) and the N-alkyl anthranilamide derivative 8. Crystal data: 1 C16H18N4O2, monoclinic, space group P21/a, a = 9.5262(8) ?, b = 5.4200(5) ?, c = 15.3821(14) ?, β = 105.980(5)° and V = 763.52(12) ?3, for Z = 2. 2 C18H22N4O2, monoclinic, space group C2/c, a = 32.0710(17) ?, b = 5.4732(4) ?, c = 9.7326(5) ?, β = 102.570(4)° and V = 1667.42(17) ?3, for Z = 4. 3 C19H24N4O2, orthorhombic, space group Pca21, a = 16.7676(4) ?, b = 10.1847(2) ?, c = 10.5338(5) ?, and V = 1798.89(7) ?3, for Z = 4.
Index Abstract The crystal structures of 1,2-bis-{(2-aminobenzoyl-)amino}ethane(1), 1,4-bis-{(2-aminobenzoyl-)amino}butane(2) and 2,2-dimethyl-1,3-bis-{(2-aminobenzoyl-)amino}-propane(3) have been determined by single crystal X-ray diffraction analysis. 1 and 2 are centrosymmetric molecules which lie on crystallographic centers of symmetry and adopt extended conformations, whereas
3 does not show centrosymmetry, but crystallizes in a non-centrosymmetric space group and assumes a folded conformation.
相似文献
13.
Fang-Fang Li Jian-Fang Ma Jin Yang Ying-Ying Liu 《Journal of chemical crystallography》2008,38(7):525-528
Abstract A new coordination polymer [Ag(C6H5NHC6H4SO3)] (1) was synthesized by the reaction of sodium diphenylamine sulfonate, [C6H5NHC6H4SO3Na] (NaL, L = C6H5NHC6H4SO3−) and silver nitrate and its structure was determined by X-ray diffraction analysis. The crystals are triclinic Pī space group with cell parameters a = 5.640(1) ?, b = 10.711(2) ? and c = 10.737(2) ?, α = 117.70(1)°, β = 90.95(1)°, γ = 94.51(1)°, V = 571.5 (4) ?3, and Z = 2. The X-ray analysis shows that each silver cation is 4-coordinated by three oxygen atoms and one phenyl ring carbon atom.
Silver cations are bridged by sulfonate groups to form an 8-membered closed ribbon structure, each ribbon is connected to
the two neighboring ribbons through the organometallic bonds between the phenyl carbon atoms and the silver ions of the neighboring
ribbons to form two-dimensional layer.
Index Abstract Reaction of sodium diphenylamine sulfonate, [C6H5NHC6H4SO3Na] (NaL, L = C6H5NHC6H4SO3−), with silver nitrate affords a novel silver sulfonate, [Ag(C6H5NHC6H4SO3)] (1) involving Ag–C interactions.
相似文献
14.
Hande Petek Çiğdem Albayrak Mustafa Odabaşoğlu İsmet Şenel Orhan Büyükgüngör 《Journal of chemical crystallography》2008,38(12):901-905
Abstract The single crystal X-ray diffraction analysis of the title compound, C15H15NO3, shows that the structure is adopted to its NH tautomeric form and crystallizes in the orthorhombic space group P bcn with a = 21.2424(15) ?, b = 12.7696(9) ?, c = 9.3605(10) ?, Z = 8, V = 2539.1(4) ?3, D
c
= 1.346 g/cm3. The molecular conformation in the crystal is stabilized by an intramolecular H-bond and the crystal structure is stabilized
by the bifurcated O–H···O type intermolecular H-bonds. In order to understand the effects on conformational flexibility of
the title molecule, molecular energy profile was calculated as a function of the selected torsion angle by means of AM1 semi-empirical
method.
Index Abstract Molecular and crystal structure of [(Z)-2-ethoxy-6-[(2-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone], C15H15NO3, have been determined by single crystal X-ray diffraction study, and conformational analysis of the title molecule with respect
to the selected torsion angle has been achieved by AM1 semi-empirical calculations. 相似文献
15.
Audra F. Gushwa Yamina Belabassi Jean-Luc Montchamp Anne F. Richards 《Journal of chemical crystallography》2009,39(5):337-347
Abstract The syntheses and X-ray analyses of triphenylmethyl (trityl=Tr) phosphorus compounds are reported and the structural similarities,
differences and 31P chemical shifts compared. A series of seven trityl-substituted phosphorus-containing compounds have been characterized by
single crystal X-ray diffraction. Ph3CPPh2, 1, a bulky P(III) compound crystallizes in the triclinic space group , a = 7.5624(6) ?, b = 9.5470(8) ?, c = 16.9722(14) ?, α = 83.4720(10)°, β = 80.541(2)°, γ = 68.1580(10)°, the borane complex of 1, 2, Ph3CPPh2(BH3) crystallizes as monoclinic colorless crystals, P21/c, a = 10.0972(12) ?, b = 9.6955(12) ?, c = 25.197(3) ?, β = 90.258(2)°. The analogous methyl substituted, 3, Ph3CPMe2(BH3) is monoclinic, C2/c, a = 15.628(3) ?, b = 12.770(3) ?, c = 18.406(4) ?, β = 103.968(3)°. Compounds 4–7 are trityl substituted P(V) compounds: Ph3CP(Ph)(O)(OH), 4, crystallizes in the triclinic space group , a = 8.9847(18) ?, b = 9.7443(19) ?, c = 12.786(3) ?, α = 72.045(3)°, β = 72.031(3)°, γ = 78.769(3)°. Esterification of 4 affords TrCP(O)(Ph)OBn 5, space group, P21/c, a = 7.9196(5) ?, b = 31.701(2) ?, c = 19.8062(13) ?, β = 99.7750(10)°. A phosphonate diester was also characterized, Ph3CP(O)(OEt)2, 6, triclinic, , a = 7.9521(17) ?, b = 9.2205(19) ?, c = 14.471(3) ?, α = 85.906(4)°, β = 83.031(4)°, γ = 68.283(4)°. Treatment of the trityl H-phosphinic acid, Ph3CPO2H2, with elemental selenium yields yellow crystals of 7, [Ph3CP(O)(OH)Se]2, P21/c, a = 9.0603(4) ?, b = 22.3652(11) ?, c = 16.9134(7) ?, β = 107.035(2)°. In our efforts to isolate a nickel-phosphine complex, two Ni(II) complexes were crystallographically analyzed,
[Ni(OP(H)Ph2)6]2BF4
−
8 and 9. Complex 8 with an uncoordinated BF4
− ion crystallizes as yellow orthorhombic crystals, Pbca, a = 18.8247(12) ?, b = 18.5518(12) ?, c = 21.0976(14) ?, while crystals of 9 are trigonal, , a = b = 13.1545(12) ?, c = 68.461(9) ?.
Graphical Abstract The syntheses and X-ray analyses of triphenylmethyl (trityl=Tr) phosphorus compounds are reported and the structural similarities,
differences and 31P chemical shifts compared.
相似文献
16.
Abstract The title compound bis(3-chlorophenyl)-[5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-yl]-methanol 8 has been synthesized and established by H NMR, IR and MS spectra and X-ray diffraction crystallography. Compound 8, C23H29Cl2N3O, Mr = 424.31, crystallizes in the monoclinic space group P21/c with unit cell parameters a = 14.5402(6) ?, b = 12.5888(5) ?, c = 11.6510(5) ?, α = 90o, β = 100.183o(2), γ = 90o, V = 2099.05(15) ?3, Dx = 1.343 mg m−3 and Z = 4. The final R was 0.0514. The molecular conformation and packing is stabilized by interactions of intermolecular
O1–H1···N3′.
Index Abstract The structure of bis(3-chlorophenyl)-[5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-yl]-methanol by the reaction of compound
4 and Grignard regent is studied.
相似文献
17.
Jeyaraman Selvaraj Nirmalram Duraisamy Tamilselvi Packianathan Thomas Muthiah 《Journal of chemical crystallography》2011,41(6):864-867
Abstract
N 6-benzyladeninium nitrate, (1), C12H12N5 + NO3 − crystallizes in P2 1/c, with a = 15.0035(13), b = 5.3788(5), c = 16.8954(13) ?, β = 107.331(6)°, Z = 4 and N 6-benzyladeninium 3-hydroxy picolinate, (2), C12H12N5 + C6H4NO3 −, crystallizes in P1, with a = 8.3017(4), b = 14.6170(7), c = 14.7909 (8) ?, α = 78.801 (4), β = 81.979 (4),γ = 88.849 (4)°, Z = 4. In both the salts, the cation exists as N(7)H tautomer with protonation at the N3 atom. The dihedral angle of 76.64 (16)° for (1), 67.91(12)° for (cation A) and 68.27 (13)° for (cation B) in (2), between the adenine plane and phenyl ring plane, the distal orientation of the N6 substituent with respect to the imidazole ring and the free N1 position, make these benzyladeninium cations meet all the requirements necessary for cytokinin activity. The crystal structures are stabilized by N–H···N, N–H···O, C–H···O hydrogen bonds and C–H···π stacking interaction between symmetry related benzyladenine molecule. 相似文献18.
Yun-Xia Lian Guo-Dong Yang Jing-Cao Dai Zhi-Yong Fu Xin-Tao Wu 《Journal of chemical crystallography》2009,39(1):60-67
Abstract Two new compounds, [Cd(tp)(H2O)3] · 4H2O (1) and [Ph4P][Cd (tp)0.5Cl2] · H2O (2) (tp = terephthalate, [Ph4P] = tetraphenylphosphonium), are metal-polycarboxylate coordination polymers prepared by similar hydrothermal synthesis techniques.
Both compounds crystallize in the 1D chain-like architectures. 1 (C8H18CdO11) is orthorhombic Pcca, Z = 4 (a = 7.3018(1) ?, b = 9.9975(3) ?, c = 19.9695(5) ?, V = 1457.77(6) ?3). 2 (C28H24CdCl2O3P) is triclinic P−1, Z = 2 (a = 9.5028(4) ?, b = 12.3130(5) ?, c = 12.7343(6) ?, α = 68.380(1)°, β = 73.723(1)°, γ = 89.624(1)°, V = 1321.8(1) ?3). Transition metal cadmium centers bridged by rigid linear tp ligands give rise to a 1D infinite zigzag chain polymer for
1 and a simple 1D infinite stepped chain polymer for 2. 1 presents an interesting plywood-like packing network while 2 shows a simple parallel rod-like stacking network. An intense fluorescent emission at 412 nm (λexc = 338 nm) for 1 in the solid state at room temperature is observed.
Index Abstract Polymeric compounds [Cd(tp)(H2O)3] · 4H2O (1) and [Ph4P][Cd (tp)0.5Cl2] · H2O (2) crystallize in two remarkable 1D chain-like architectures prepared by similar hydrothermal synthesis techniques, showing
an interesting plywood-like packing network in 1 and a simple parallel rod-like stacking network in 2, respectively. An intense fluorescent emission at 412 nm (λexc = 338 nm) for 1 in the solid state at room temperature is observed.
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19.
Pascale Lemoine Vincente Viossat Elie Dayan Dung Nguyen-Huy Bernard Viossat 《Journal of chemical crystallography》2010,40(10):852-858
Abstract
Two ternary complexes of manganese(II) indole-2-carboxylate (2-IC−) or isoquinolinecarboxylate (IQC−) with 1,10-phenanthroline (phen) in methanol or in dimethylacetamide (DMA) were synthesized and studied by X-ray diffraction and IR spectra. [Mn(C9H6NO2)2(C12H8N2)2]·CH4O (1) crystallizes in the triclinic space group P-1 with cell parameters of a = 10.548(2) ?, b = 14.168(3) ?, c = 14.580(3) ?, α = 62.35(2)°, β = 69.16(2)°, γ = 78.61(2)°, V = 1802.4(6) ?3 and Z = 2; [Mn(C10H6NO2)2(C12H8N2)].C4H9NO (2) crystallizes in the monoclinic space group P21/a with cell parameters of a = 15.304(5) ?, b = 12.871(5) ?, c = 17.421(5) ?, β = 114.39(1), V = 3125(2) ?3 and Z = 4. In 1, Mn is six-coordinate by two bidentate phen ligands and two 2-IC− ligands and exhibits a very distorted octahedral geometry. This complex is solvated by methanol involved in hydrogen bonding. In 2, Mn atom is surrounded by one bidentate phen ligand and two bidentate IQC− ligands. The complex exhibits a distorted octahedral geometry around the MnII atom. The crystal structure is completed by a disordered DMA solvate molecule. The IR spectra of both compounds are slightly different in the range 4000–2400 cm−1 which may be attributed to hydrogen bond lack in 2. 相似文献20.
Ilia A. Guzei Howard E. Zimmerman Sergey Shorunov Lara C. Spencer 《Journal of chemical crystallography》2009,39(6):399-406
Abstract 2,3-Diphenyl-1-naphthol (1) undergoes two unexpected reactions under different conditions. Compound (1) was heated in DMSO-d6 and underwent a Pummerer type thermal reaction to give two isomeric products, 1-(methylthio)methoxy-2,3-diphenyl naphthol-d5 which crystallized in the space group with a = 7.1610(9) ?, b = 11.2795(15) ?, c = 12.8905(17) ?, α = 114.049(2)°, β = 96.589(2)°, and γ = 102.945(2)°, and 2-(methylthio)methyl-2,3-diphenyl 1(2H)-naphthalenone-d5 which crystallized in the space group with a = 8.5981(5) ?, b = 10.4374(6) ?, c = 11.1078(6) ?, α = 78.748(2)°, β = 67.709(2)°, and γ = 83.184(2)°. Photolysis (254 nm) of (1) resulted in 2,2′,3,3′-tetraphenyl-1,1′-bi-2-naphthol which crystallized in the space group P21/c with a = 26.3616(11) ?, b = 10.1707(4) ?, c = 23.3376(9) ?, and β = 99.034(2)°.
Graphical Abstract When 2,3-diphenyl-1-naphthol was heated in DMSO-d6 two unexpected isomers, 1-(methylthio)methoxy-2,3-diphenyl naphthol-d5 and the racemate 2-(methylthio)methyl-2,3-diphenyl 1(2H)-naphthalenone-d5 were produced. Photolysis in THF at 254 nm led to the unexpected product 2,2′,3,3′-tetraphenyl-1,1′-bi-2-naphthol. All structures
were elucidated by X-ray crystallography.
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