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1.
Abstract
The synthesis and Crystal structure are given for the bis (N,N,N′,N′-tetramethylethylendiammonium) octaiodo pentachloroantimonate (III) salt. An X-ray investigation has shown that the title compound crystallizes in a monoclinic system, space group P21/m with the following lattice parameters a = 9.786(2) Ǻ, b = 14.024(5) Ǻ, c = 14.336(3) Ǻ, β = 91.35(2)° and Z = 2. The structure was solved from 3085 independent reflections with R 1 = 0.0402 and wR 2 = 0.0952 and refined with 152 parameters. The structure shows a layer arrangement perpendicular to the [(b)\vec] \vec{b} -axis: planes of [SbCl5]2−, I3 − and I5 − anions alternate with planes of [(CH2)2(NH(CH3)2)2]2+ cations. The [SbCl5]2− square pyramids present an active lone electron pair (LEP) on the Sb atoms and they are interconnected by means of N–H···Cl hydrogen bond originating from [(CH2)2(NH(CH3)2)2]2+ entities. The polyiodides (I3 − and I5 −) anions form a planer zigzag polymeric chains via I···I linking interactions. These chains are linked to the [SbCl5]2− anions by a long range contact. 相似文献2.
Abstract The salt tris-(N–N dimethyl benzylammonium)-hexachlorobismuthate(III) crystallizes in the triclinic system P1 with unit cell parameters: a = 9.0300(12), b = 9.9220(3), c = 19.575(2) ?, α = 79.955(5), β = 89.952(2), γ = 88.108(6)°, V = 1726.0(3) ?3, Z = 2. The examination of the structure shows an alternate stacking of inorganic layers of hexachlorobismuthate(III) anions
and organic layers of [C6H5CH2NH(CH3)2]+ cations parallel to the a-axis. The cohesion forces of the packing of N–N dimethyl benzylammonium units in the layer and between two adjacent layers are provided by hydrogen bonds (N–H⋯Cl) and van
der Waals contacts.
Index Abstract The examination of the structure shows a layer arrangement parallel to the a-axis: planes of octahedral anions [BiCl6]3− alternate with planes of [C6H5CH2NH(CH3)2]+ cations (Fig. 3). The cohesion forces of the packing of the N–N dimethyl benzylammonium units in the layer and between two adjacent layers are provided by hydrogen bonds (N–H⋯Cl) and van
der Waals contacts.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
3.
Liang Xian Jing Zhao Ming Cheng Lianhua Zou Guangliang Wang 《Journal of chemical crystallography》2009,39(8):612-614
Abstract
N-p-bromophenyl-N′-phenylacetylthiourea was characterized by elemental analysis, IR and 1H NMR etc. Single crystal structure of the title compound was determined on X-ray diffraction instrument. The title compound
crystallizes in monoclinic space group c2/c, with a = 21.442(5) ?, b = 12.208(2) ?, c = 11.955(2) ?, β = 109.375(4)°, and D
calc = 1.571 g/cm3 for Z = 8. An intermolecular hydrogen bond N–H···S which links two thiourea molecules as a dimer and an offset face-to-face π–π
stacking interaction were observed in the title compound. The strong non-covalent interaction influences the conformation
and property of thiourea derivatives.
Index Abstract The title compound, N-p-bromophenyl-N′-phenylacetylthiourea, was synthesized by the treatment of phenylacetyl chloride with 4-bromoaniline and its crystal structure
determined. Single crystal X-ray diffraction analysis reveals that hydrogen bonds and face-to-face π–π stacking interactions
have strong influence on the conformation and molecular stacking of the title compound.
相似文献
4.
Xiao-Ping Rao Yong Wu Zhan-Qian Song Shi-Bin Shang 《Journal of chemical crystallography》2010,40(4):328-331
Abstract
The title compound (C46H72N4O2, M r = 713.08) [systematic name: 1-isopropyl-3-((1R,4aS,10aR)-7-isopropyl-1, 4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)urea] is a new derivative of dehydroabietic acid. It crystallized in the orthorhombic system, space group P2121 21 with cell dimensions of a = 9.5950(19) ?, b = 18.740(4) ?, c = 24.654(5) ?, V = 4,433.0(16) ?3, Z = 4, D c = 1.068 g/cm3, λ = 0.71073 ?, μ = 0.07 mm−1, F(000) = 1,568, final R = 0.0777 and wR = 0.1731 for 2,048 observed reflections with I > 2σ(I). Two crystallorgraphically independent molecules with different conformations co-exist in the structure. Each molecule exhibit classic tricyclic hydrophenanthrene structure, the two cyclohexane rings form a trans ring junction with chair and half-chair conformations, respectively. The crystal is stabilized by intermolecule hydrogen bonds and the molecules are in a head–tail zigzag arrangement. 相似文献5.
Abstract The crystal structure of N′-(6-chloropyridin-3-formyl)-N-t-butyl urea, C11H14ClN3O2, has been established, and which belongs to monoclinic crystal system, space group Pn with unit cell dimensions a = 9.335(3) ?, b = 12.715(3) ?, c = 21.813(6) ?, β = 95.417(6)°, V = 2577.6(12) ?3 and Z = 8. An intramolecular N–H···O hydrogen bond forms a six-membered ring in the central part of the molecule. Both two N–H
atoms of single unit participate in intermolecular hydrogen bonds and an intramolecular hydrogen bond, respectively.
Index Abstract The crystal structure ofN′-(6-chloropyridin-3-formyl)-N-t-butyl urea, C11H14ClN3O2, has been established, and which belongs to monoclinic crystal system withZ = 8, space group Pn.
相似文献
6.
K. Padayachy M. A. Fernandes H. M. Marques A. S. de Sousa 《Journal of chemical crystallography》2008,38(8):577-582
Abstract The title compound N,N′-bis(p-tolylsulfonyl)diethylenetriamine (1) was synthesized and its crystal structure determined by X-ray diffraction. Adjacent molecules of 1, symmetrically related through a c-glide, are linked by alternating hydrogen bonds that form molecular chains along [0 0 1]. Two molecular chains occur in each
unit cell and pack to form alternating layers in a three-dimensional supramolecular structure. The compound crystallizes in
the Pca21 space group stabilized by the inclusion of solvent dichloromethane molecules in structural voids between molecules of 1. The dichloromethane molecules are related through a twofold screw rotation axis and are not disordered.
Index Abstract Intermolecular hydrogen bonds involving sulfonamide moieties of title compound afford a supramoleular structure that accommodates
the inclusion of dichloromethane in alternating layers.
相似文献
7.
Nuray Şenyüz Çiğdem Yüksektepe Hümeyra Batı Nezihe Çalışkan Orhan Büyükgüngör 《Journal of chemical crystallography》2010,40(11):989-992
Abstract
The [μ-NO3-LCuLa(NO3)·(H2O)2]NO3 (I) complex has been prepared and characterized by single crystal X-ray diffraction properties. The title compound crystallizes in the monoclinic system, space group P 21/c, with a = 9.1699(4), b = 21.6796(8), c = 13.7068(6) ?, α = γ = 90o, β = 111.308(3)°, V = 2538.63 (18) ?3 and Z = 4. The unit cell contains four discrete the title compounds. The central region is occupied by CuII and LaIII ions which are brigged by two phenolato oxygen atoms of ligand. The intramolecular La–Cu distance is 3.5016 (3) Ǻ. The copper (II) ion is in a distorted square pyramidal geometry with the imino nitrogen atoms N1 and N2, and the phenolic oxygen atoms O2 and O3 forming the square base. The LaIII ion is deca coordinated. 相似文献8.
The structure of the title compound bis-(1-tert-butyl-1,2-dibenzoylhydrazine)-N,N- sulfide was determined by X-ray single crystal diffraction. The crystal belongs to monoclinic, space group P2(1)/c with the following crystallographic parameters: a = 14.681(7) Å, b = 14.501(7) Å, c = 16.535(8) Å, = 90°, = 109.173(9)°, = 90°, V = 3325(3) Å 3, z = 4, Dx = 1.244 mg/m3, F(000) = 1320, T = 293(2) K, 1.47° 25.00°, the final R factor: R1 = 0.0584, wR2 = 0.1111. The bond distances and angles in the tert-butyl groups are different, that can interpret its 1H NMR spectra, which are very unusual for the absorption of –CMe3 being multiple. 相似文献
9.
N. Raouafi M. Freytag P. G. Jones M. L. BenKhoud 《Journal of chemical crystallography》2007,37(6):381-386
N-(1H-Benzimidazol-2-yl) propionimidic acid ethyl ester (1) reacts with benzylamine to yield the corresponding N-(1H-Benzimidazol-2-yl)-N′-benzyl proponamidine (2). The structure and conformation of the amidine 2 were determined by 1H and 13C NMR and X-ray diffraction. The product crystallizes in monoclinic system with space group P21/c, a = 10.7913 ?, b = 15.5164 ?, c = 9.1130 ?, β = 108.378° and Z = 4. In the crystal there are two N–HN hydrogen bonds, the first is intramolecular H-Bond links H4 to N1; the second one is intermolecular and it links H2 to N3
of a second molecule leading to inversion-related dimers. The X-ray results were compared with those obtained by semi-empirical and ab-initio calculations. 相似文献
10.
Molecular and crystal structure of N-(6-methoxybenzothiazol-2-yl)-1-(4-fluorophenyl)-O,O-dipropyl-α-aminophosphonate, C21H26FN2O4PS, have been determined by single-crystal X-ray diffraction study. The title compound is tetragonal, with a = 21.35(3) Å, c = 20.16(5) Å, Z = 16, D x = 1.308 Mg/m3, μ(MoKα) = 0.247 mm?1, and space group is I41/a. The structure was solved by direct method and refined to a final R = 0.0687 for 2370 reflections with I > 2σ(I). The compound shows a fully delocalized benzothiazole system with a sp2 hybridization of the N(2). There is a strong intermolecular hydrogen bond between P=O and NH. The crystal structure is stabilized by a strong intermolecular N–H?sO hydrogen bond. 相似文献
11.
Ayla Balaban Naki Çolak Hüseyin Ünver Birgül Erk Tahsin Nuri Durlu D. Mehmet Zengin 《Journal of chemical crystallography》2008,38(5):369-372
Abstract A new multidentate ligand N,N′-bis((thiophene-2-carboxamide)propyl)piperazine has been synthesized from the reaction of thiophene-2-carbonylchloride and
1,4-bis(3-aminopropyl)piperazine. The title compound has been characterized by elemental analysis, FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. The crystal structure of the title compound (C20H30N4O2S2Cl2) has also been determined by X-ray analysis. The title compound crystallize in the monoclinic space group P21/c with a = 9.768(1), b = 12.895(1), c = 10.083(1) ?, β = 115.12(1)°, V = 1149.9(2) ?3, D
x
= 1.425 g cm−3 and Z = 2. The crystal structure was solved by direct methods and refined by full-matrix least squares to a find R = 0.039 [I > 2σ (I)] for 2,786 observed reflections.
Graphical Abstract The (N,N’–bis((thiophene-2- carboxamido)propyl)piperazine) molecule has been synthesized and its molecule structure has been
investigated by using , FT-IR, 13C NMR and 1H-NMR spectroscopic and crystallographic techniques.
相似文献
Hüseyin ünverEmail: |
12.
Heng-Shan Dong Yan-Fei Wang Hong-Ru Dong Bin Wang Bin Quan 《Journal of chemical crystallography》2009,39(2):91-94
Abstract The N,N′-bis[1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]hydrazide 6 was synthesized from aryl triazole acids and its structure is established by MS, IR, and 1H NMR spectral data. Compound 6, C22H22N8O4, Mr = 462.48, crystallizes in the monoclinic space group P2(1)/c with unit cell parameters a = 15.3451(8), b = 8.6486(4),
c = 16.8502(9) ?, α = 90.00, β = 95.731(2), γ = 90.00o, V = 2225.1(2) ?3, Z = 4, and Dx = 1.381 mg m−3. The final R was 0.0450. The four aromatic rings are close to linear because of N···H–N hydrogen bonds.
Index Abstract Synthesis and crystal structures of N,N′-bis[1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]hydrazide
Heng-Shan Dong, Yan-Fei, Wang, Hong-Ru Dong, Bin, Wang, Bin Quan
N,N′-Bis[1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]hydrazide was synthesized.
相似文献
13.
Zhaowen Yu Minhui He Peng Sun Wu Zhang Ling Chang 《Journal of chemical crystallography》2009,39(12):885-889
Abstract
A linear trinuclear nickel complex containing the ligand, N,N′-bis(salicylidene)-1,3-diiminopropane(H2Salpn), is synthesized and characterized by elemental analysis, thermogravimetric analysis, IR spectroscopy and X-ray diffraction techniques. The title complex contains two different molecules, [Ni3(Salpn)2(CH3COO)2(DMF)2](1) and [Ni3(Salpn)2(CH3COO)2(CH3OH)2]·2CH3OH(2). Both molecules are constructed by two mononuclear NiSalpn units linked by a central Ni(II) ion and two bridging acetate anions, the difference between them is: molecule (1) contains two coordinated DMF molecules, while molecule (2) contains two coordinated methanol molecules and two hydrogen bond linked methanol molecules. All the Ni(II) ions are coordinated in disorted octahedral geometry. The crystal of the title complex(formula C86H106N10Ni6O22, M r 1,984.07) belongs to triclinic system, space group Pī(2) with the following crystallographic parameters: a = 12.1506(11) Å, b = 13.3601(12) Å, c = 14.8600(13) Å, α = 84.894(2)°, β = 70.101(2)°, γ = 81.899(2)°, V = 2243.9(3) Å3, Z = 1, Dc = 1.468 g cm−3, μ = 1.310 mm−1, F(000) = 1,036, and the final R indices[[I > 2σ(I)]: R 1 = 0.0545, wR 2 = 0.1052. 相似文献14.
John F. Young Glenn P. A. Yap Klaus H. Theopold 《Journal of chemical crystallography》2009,39(11):846-848
Abstract
The title compound [MeLiPrCoCH2Si(CH3)3 MeLiPr = 2,4-pentane-N,N′-bis(2,6-diisopropylphenyl) ketiminato] possesses trigonal planar geometry and crystallizes in monoclinic space group P21/n with crystal cell parameters a = 10.6155(14) ?, b = 21.279(3) ?, c = 14.8057(19) ?, β = 97.196(2)°, V = 3,318.1(7) ?3, and Z = 4. The title compound is the second reported three coordinated 13 valence electron Co(II) alkyl complex and the first such complex reported with an asymmetrically bonded alkyl group. The steric effects are discussed in comparison of known similar structures of Fe, Co, and Zn. 相似文献15.
X. Q. Wang L. Y. Zhu J. D. Fan W. T. Yu G. Yu D. Xu 《Journal of chemical crystallography》2010,40(2):93-99
Abstract
Two novel single crystals, poly[bis(N,N-dimethylformamide)tetra(thiocyanato)metal(II)mercury(II)] (metal = cadmium and manganese, abbreviated as DTCM and DTMM, respectively) were prepared. The characterizations of DTCM and DTMM were performed by elemental analyses, infrared, X-ray single crystal diffraction. The two title complexes crystallized in the same monoclinic crystallographic system and P21/n space group with unit cell parameters: a = 9.2515(2) Å, b = 14.1670(3) Å, c = 16.5898(3) Å, β = 93.0320(10)°, z = 4, D x = 2.115 g/cm3 for DTCM, and a = 9.24580(10) Å, b = 14.1110(2) Å, c = 16.4937(2) Å, β = 92.9120(10)°, z = 4, D x = 1.960 g/cm3 for DTMM, respectively. The two structures are isostructural. The thermal decomposition processes of the two crystals were investigated by means of thermogravimetric analysis and differential thermal analysis measurements in air. 相似文献16.
Abstract The single crystal of the title compound (C15H13N3O3S) with two conformational isomers was obtained from the solution of the title compound dissolved in the N,N-dimethylformamide (DMF) by slow evaporation at room temperature. The crystal is triclinic, space group P-1 with a = 10.418(2), b = 10.758(2), c = 14.494(3) ?, α = 71.07(3), β = 81.56(3), γ = 85.61(3)o, V = 1519.2(5) ?3, Z = 2, C30H26N6O6S2, D
c
= 1.379 g/cm3, μ(MoKα) = 0.229 mm−1, S = 0.994, F(000) = 656, R = 0.0688 and wR = 0.1695. In the unit cell, there are two independent molecules having only slightly different bond lengths and angles, but
the corresponding dihedral angles of the two molecules are different. Intermolecular N–H···S and N–H···O hydrogen bonds forming
R
2
2(8) and R
2
2(12) rings, respectively, link the molecules into ribbons.
Index Abstract In the unit cell, there are two independent molecules having only slightly different bond lengths and angles between them,
but different corresponding dihedral angles.
相似文献
17.
M. Khalaj M. Ghazanfarpour-Darjani F. B. Seftejani A. Lalegani 《Crystallography Reports》2017,62(7):1060-1062
The title compound [Zn(dip)Br2] was synthesized using the Schiff base bidentate ligand (E)-4-tert-butyl-N-(pyridine-2-ylmethylene)benzeneamine (dip) and zinc(II) bromide salts. It has been characterized by elemental analysis, X-ray diffraction, and optical spectroscopy. The X-ray diffraction analysis demonstrates that in this structure, the zinc(II) ion is located on an inversion center and exhibits a ZnN2Br2 tetrahedral geometry. In this structure the dip ligand is coordinated with zinc(II) ion in a cyclic-bidentate fashion forming a five-membered metallocyclic ring. The compound crystallizes in the monoclinic sp. gr. P21/m with a = 9.2700(13) Å, b = 7.6128(11) Å, c = 12.3880(17) Å, and β = 97.021(3)°. 相似文献
18.
Loic Toupet Pierre H. Dixneuf Mehmet Akkurt Maria Daoudi Najat Sam Abdelali Kerbal Zahid H. Chohan Taibi Ben Hadda 《Journal of chemical crystallography》2009,39(6):423-427
Abstract Diethyl-2,2′-bipyridine-3,3′-dicarboxylate (3 or L) reacts with RuCl3 · 3H2O to give cis-(Cl)-[Ru(L)2Cl2] · H2O (4) and structure of the complex was determined by spectral (IR, 1H-NMR), and mass spectroscopic data, elemental analyses and X-ray crystallography. The structure is solved in triclinic, space
group p-1 with a = 10.658 (2), b = 12.446 (3), c = 14.186 (5) ?, α = 104.856 (3), β = 108.704 (3), γ = 94.973 (2)°, V = 1693.2 (8) ?3, Z = 2 with final R = 0.012. The geometry of the complex is shown to be a distorted octahedral with four nitrogens of two 2,2′-bipyridyl ligands
in two different planes with Ru–N distance as 2.021 (2)−2.071 (3) ?. The cis-position is occupied by two chloride atoms with
Ru–Cl distance as 2.4156 (12) and 2.4167 (13) ?. The trans-axial Cl2–Ru1–N and Cl1–Ru1–N4 angles are respectively, 172.42
(7) and 174.12 (7)°. A weak hydrogen bonding is observed between the two chlorides and hydrogens of neighbouring molecule
[C–H···Cl distance as 2.72, 2.77 (4) ?]. A second type of weak hydrogen bonding is also observed between the oxygens of carboxylate
groups and hydrogens of a neighbouring molecule [C–H···O distance as 2.53, 2.56 and 2.34 (4) ?].
Graphical Abstract The structure of anti-tubercular precursor complexes, cis-(chloro)-[N,N′-bis-(diethyl-2,2′-bipyridine-3,3′-dicarboxylate)]ruthenium(II)
monohydrate is solved by single crystal X-ray diffraction analysis which reveals geometry of the complex to be a distorted
octahedral with four nitrogens of two 2,2′-bipyridyl ligands in two different planes. The cis-position is occupied by two
chloride atoms.
相似文献
19.
Miyako Hisamoto Swarup Chattopadhyay Juergen Eckert Guang Wu Susannah L. Scott 《Journal of chemical crystallography》2009,39(3):173-177
Abstract The structure of cis-(CH3)2Au(O,O′-acac) was investigated by single-crystal X-ray diffraction. It crystallizes in the orthorhombic space group Cmca with unit cell dimensions a = 6.7831(13) ?, b = 15.080(3) ?, c = 18.073(3) ? and α = β = γ = 90°. The molecule is planar but lacks a C2 axis in the solid-state, with two Au–C bond lengths that differ by 0.078(21) ? due to crystal packing effects. The inequivalence
of the crystallographic carbon positions is evident in the solid-state 13C CP-MAS NMR spectrum, which was recorded at low temperature due to the thermal sensitivity of the compound during magic-angle
spinning. Head-to-tail stacking, which creates short intermolecular paths, was reproduced computationally in a dimer model.
Graphical Abstract
Solid-state Spectroscopic and Structural Investigation of
cis
-(CH
3
)
Au
2
(
O
,
O
′-acac)
Miyako Hisamoto • Swarup Chattopadhyay • Juergen Eckert • Guang Wu • Susannah L. Scott
In the solid state, cis-(CH3)2Au(O,O′-acac) has no C2 axis, two different Au–C bond lengths (1.960, 2.038 ?; Δd = 0.078(21) ?) and a close Au–C…C–Au contact; these features give rise to additional features in the 13C CP-MAS NMR spectrum. 相似文献
20.
Fiona N.-F. How Karen A. Crouse M. Ibrahim M. Tahir David J. Watkin 《Journal of chemical crystallography》2009,39(12):894-897