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1.
The synthesis and structure of the 1D cobalt (II) complex, [Co( L )2(dca)2] ( 1 ) (dca = dicyanamide, C2N3, L = 4‐picolyl choride) is reported. Complex 1 crystallized in triclinic system, space group P ‐1, with cell dimensions of a = 7.291(2) Å, b = 7.481(2) Å, c = 9.007(3) Å, α =104.444(4)°, β = 96.971(4)°, γ =102.618(4)°, V = 456.1(2) Å3, Z = 1, Dc = 1.624 Mg/m3. In complex 1 , Co (II) is 6‐coordinated by N atoms of four dca ligands and two L ligands. The centrosymmetric CoN6 chromophore is an axially elongated octahedron that has Co‐N distances ranging from 2.122(3) to 2.154(3) Å. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

2.
Two polymorphs of silver 5‐(3‐aminophenyl)tetrazolates – α‐ and β‐Ag(amphttz) have been obtained by the reaction of amphttzH with AgNO3 in presence of ammonia either in ambient condition or under the hydrothermal condition, respectively (amphttzH = 5‐(3‐aminophenyl)tetrazole). Both of the two phases of Ag(amphttz) were characterized by elemental analyses, IR spectra and single‐crystal X‐ray diffraction. X‐ray analysis shows α‐, β‐phases crystallize in P ‐1 with a = 8.551 (2) Å, b = 8.720(2) Å, c = 11.173(2) Å, α = 98.15(3)°, β = 90.95(3)°, γ = 95.45(3)° and C 2/c with a = 13.542(3) Å, b = 10.135(2) Å, c = 12.610(3) Å, β = 113.58(3)°, respectively. The two polymorphs exhibit different 3D structures. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

3.
A novel coordination polymer, [Ni(dppz)(oba)(H2O)]·0.5H2O (dppz = dipyrido[3,2‐a:2′,3′‐c]phenazine and oba = 4,4′‐oxy(bisbenzoate)) has been synthesized through hydrothermal method and characterized by IR, and single‐crystal X‐ray diffraction. It crystallizes in monoclinic, space group C2/c with a = 23.163(5), b = 18.211(4), c = 14.460(3) Å, α = γ = 90°, β = 100.45(3)°, V = 5998(2) Å3, Z = 2. The structure was solved by direct methods and refined to R = 0.0866 (wR2 = 0.1836). The compound exhibits interesting one‐dimensional chain structures, which are further stacked through π‐π interactions to form supramolecular double chains. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

4.
A new coordination polymer, [Ag3hmt3(μ3 ‐btc)]·5H2O (1) (hmt = hexamethylenetetramine, btc=1,3,5‐benzenetricarboxlic), has been successfully synthesized. Crystal data: P21/a, a = 11.9906(2) Å, b = 17.3689(2) Å, c = 16.96100(10) Å, β = 101.9820(14)°, V = 3455.40(7) Å3, Z = 4, Dc = 2.002 Mg/m3. In the hexagonal structure of Ag‐hmt unit, each Ag‐hmt unit comprises three Ag atoms and three hmt ligands. The μ3 ‐btc ligands bridge adjacent two‐dimensional honeycomb‐like Ag‐hmt layers to form three‐dimensional networks. Structure analysis show that hydrogen bonds play a key role for the stable structure in the compounds. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

5.
The complex of [Cd (C5H6O4) (CH4N2S)2]n ( I ) has been synthesized and its X‐ray crystal structure determined at room temperature, M = 394.74, monoclinic, space group Pc (No. 7), with lattice parameters a = 7.683(3), b = 11.566, c = 16.00(1) Å, β = 100.32 (4)°, and Z = 4. There are two different Cd sites in this complex. Cd (1) coordinates to four oxygen atoms from Glutaric anion and two sulfide atoms from thiourea. Cd (2) coordinates to three oxygen and two sulfide atoms. The Cd atoms are linked by glutaric anion to form one‐dimensional chains. The adjacent chains are held together by hydrogen bonds to form a three dimensional network.  相似文献   

6.
The compounds 6,7‐dihydro‐2‐methoxy‐4‐(4‐methylphenyl)‐5H ‐benzo[6.7]cyclohepta[1,2‐b ]pyridine‐3‐carbonitrile (compound IIIa) and 4‐(4‐chlorophenyl)‐6,7‐dihydro‐2‐methoxy‐5H ‐benzo[6,7]cyclohepta[1,2‐b ]pyridine‐3‐carbonitrile (compound IIIb) were synthesized and their structures have been determined from three dimensional X‐ray data using direct method and refined by full matrix least squares with anisotropic thermal parameters for non‐hydrogen atoms to conventional R(gt) of 0.036 and 0.038 for the two compounds respectively. For compound (IIIa) the crystals are monoclinic, space group Cc, with a=11.2909 (5) Å, b=17.7755(8) Å, c=9.1437(4) Å and β=95.428(3)°, while the crystals of the second compound (IIIb) are triclinic, space group P1, with a=8.7465(3)Å, b=10.3958(3)Å, c=10.9011(4)Å, α= 108.3870(10)°, β=101.3741(12)°, γ=97.9594(12)°. The molecular structure of the two compounds have nearly the same configuration, where the cyclohepta ring takes the boat shape and the methoxy and the carbonitrile groups are attached at the same position C2 and C8. The difference occurs only at the position C4, where the substituent is methylphenyl for compound (IIIa) and chlorophenyl for the other. The bond lengths, valency angles and the hydrogen bonding were calculated and fully discussed. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

7.
The crystal structure of 1‐allyl‐5‐(4‐methylbenzoyl)‐4‐(4‐methylphenyl)pyrimidine‐2(1H)‐thione (C22H20N2OS) has been determined from three dimensional single crystal X‐ray diffraction data. The title compound crystallizes in the monoclinic space group P 21/c, with a = 10.6674(13), b = 10.1077(7), c = 17.9467(19) Å, β = 98.460(9)°, V = 1914.0(3) Å3, Dcalc = 1.251 g cm–3, Z = 4. In the title compound, the allyl group shows positional disorder. Molecules are linked by C‐H···O, C‐H···N and C‐H···S intermolecular interactions forming two‐dimensional network. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

8.
Pyridine‐2‐(3′‐mercaptopropanoic acid)‐N ‐oxide (I), is a higher homologue of 1‐oxopyridinium‐2‐thioacetic acid (II) [1]. It crystallizes in monoclinic space group P21 with a = 9.2168(2) Å, b = 4.1423(2) Å, c = 11.3904(4) Å, β = 98.65(2)°, V = 429.93(3) Å3 and Z = 2. The least‐squares refinement gave residual index R = 0.024 for 1070 observed reflections. The introduction of an additional methylene group in (II) causes a flip in the carboxylic acid group of (I) that facilitates the molecules to align infinite antiparallel chains through strong C–H···O interactions. The molecules are interlinked by O–H···O hydrogen bonding across the chains and forming an infinite screw chain along y‐direction. The molecular packing is stabilized by O–H···O and C–H···O hydrogen bonding and π‐π electron interactions. This is an important facet of the crystal packing. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

9.
3,4:9,10‐Perylenetetracarboxylic dianhydride (PTCDA) powder obtained from Sigma‐Aldrich was purified by three cycles of temperature gradient sublimation in an evacuated quartz glass tube providing variable conditions. By means of X‐ray diffraction (XRD) analysis, a crystallographic characterization of the powders obtained during the sublimation process and selected single crystals was carried out evidencing the presence of a major α‐ and a minor β‐PTCDA component in all samples. Lattice parameters of high precision were obtained for α‐PTCDA (a = 3.73283(4) Å, b = 12.0328(6) Å, c = 17.3998(4) Å, β = 98.689(2)°, V = 772.57(4) Å3 and d102 = 3.219(3) Å) by whole‐X‐ray‐powder‐pattern‐fitting of the experimental XRD pattern using the Le Bail approach. Employing a (001) KCl wafer as substrate for the material purification results in formation of single phase α‐PTCDA accompanied by a decrease in the size of the crystallites which is attributed to the presumed lower temperature of the KCl wafers. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

10.
2‐Pyridylethanolbis(saccharinato)mercury(II), [Hg(sac)2(pyet)], where sac and pyet are the saccharinate anion and the 2‐pyridylethanol molecule, respectively, crystallizes in the triclinic space group P (No. 2) with a = 10.4518(6), b = 11.3796(6) (5), c = 19.9945(12) Å, a = 102.758(3)° b = 98.146(3)°, g = 104.751(3)°, Z = 4, V = 2193.0(2) Å3. The unit cell contains two crystallographically independent [Hg(sac)2(pyet)] units in which the mercury(II) ion is tetrahedrally coordinated by two nitrogen atoms of two sac ligands, and one nitrogen and one oxygen atoms of one neutral pyet ligands. The pyet acts as a bidentate N‐ and O‐donor ligand forming a six‐membered chelate ring, while sac behaves as a monodentate N‐donor ligand. The average bite angle of the pyet ligand is 75.8(5)°. The Hg‐Nsac bond distances are in the range 2.0874(18) and 2.1931(18) Å, whereas the Hg‐Npyet and Hg‐Opyet bond distances are 2.2452(19)‐2.3202(19) and 2.6036(17)‐2.5902(16) Å, respectively. The crystal exhibits two strong hydrogen bonds between the hydroxyl O atom of pyet and sulfonyl O atoms of sac and the C‐H…O type weak hydrogen bonds between H atoms of the aromatic rings of the pyet and the sulfonyl O atoms of the sac ligands. Furthermore, packing of the molecules in the solid‐state results in aromatic π‐π interactions associated with the aromatic rings of sac‐sac and py‐py.  相似文献   

11.
The title compound, C22H19N5O2, was prepared and its structure was determined by X‐ray diffraction [CCDC 216074]. The compound crystallizes from ethanol in the orthorhombic system, space group P212121, with unit cell parameters: a =10.048(1) Å, b = 13.935 (2) Å, c =14.607(2) Å, Z =4, and V=2045.3(5) Å3. The crystal structure was solved by direct methods and refined by full‐matrix least‐squares to a final R‐value of 0.0516 with 3621 unique reflections. The central six‐membered ring of the compound has a boat conformation and is not homoaromatic, in which adjacent atoms N1 and N4 deviate from the plane of the ring by 0.4546(33) Å and 0.3786(33) Å, respectively. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

12.
The title compound (C19H21F3N2O5) has been determined from three dimensional X‐ray diffraction data. The crystals are monoclinic, a = 7.626(4)Å, b = 17.515(4)Å, c = 15.066(3)Å, β = 101.02(3)°, V = 1975(1)Å3, Z = 4, Dcalc = 1.393g cm‐3, space group P21/c. The structure was solved by direct methods and refined by full‐matrix least‐squares method (R = 0.039).  相似文献   

13.
The structure of the title compound, C15H13N4OCl was determined by single crystal X‐ray diffraction technique. The structure consists of a p‐chlorobenzylamino moiety and triazol and phenyl rings. The title compound crystallizes in the monoclinic space group P21/c with a = 14.368(3), b = 6.255(3), c = 17.631(3) Å, β = 113.24(3)°, Z = 4, V = 1455.8(8) Å3 and Dx = 1.372 gcm‐3. The structure was solved by direct methods and refined by full‐matrix least‐squares method (R=0.0477). The dihedral angle between the triazole moiety and the phenyl ring is 28.8(3)°. The molecular packing is stabilized by N‐H…N and N‐H…O types of inter molecular hydrogen bonds. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

14.
The title compound, C17H17N1O5, has been synthesized and characterized by single crystal X‐ray analysis and UV‐Vis spectra. The crystals are monoclinic, P 21/c, a = 17.994 (5) Å, b = 4.0592 (9) Å, c = 21.625 (5) Å, β = 99.634 (5)°, V = 1557.2 (6) Å3 and Z = 4. The molecule has an almost stretched form with a molecular length of 17.505 Å and an imbricated structure known for liquid crystals. The structure contains no direction‐specific intermolecular interactions like aromatic π‐π stacking and C‐H… π(arene) other than two weak C‐H…O hydrogen bonds. Good optical transmittance in the entire visible region of the UV‐Vis spectrum suggests that it is a potential candidate for optoelectronic applications. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

15.
A supramolecular compound, {[CuMn(pydc)2(H2O)5]·2H2O} ( 1 ) (pydc = pyridine‐2,6‐dicarboxylate dianion), has been synthesized and characterized by single‐crystal X‐ray diffraction. Single‐crystal X‐ray analysis reveals that it crystallizes in the triclinic space group P‐1, a = 8.4763(17) Å, b = 9.7715(19) Å, c = 13.909(3) Å, α =101.234(3)°, β =102.520(3)°, γ= 97.375(4)°. Two mixed‐metal ions exhibit similar coordinated geometries with octahedron. 1 possesses a 3‐D unusual supramolecular network featuring 1D water tape. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

16.
The structures of the title compounds C26H37N2O2Sn ( I ) and C14H9IN2O2 ( II ) were determined by single‐crystal X‐ray diffraction technique. Compound I crystallizes in the triclinic space group P1 with a = 9.560(3) Å, b = 16.899(6) Å, c = 17.872(5) Å, α = 65.957(7)°, β = 83.603(5)°, γ ( = 75.242(5)°, V = 2549.8(13) Å3, Z = 4, and D =1.374 g/cm3. The compound consists of a quinazolinone ring with phenol and tributylstannyl moieties. Compound II crystallizes in the monoclinic space group P21/c with a = 7.6454(12) Å, b = 5.9270(9) Å, c = 27.975(4) Å; α = 90°, β = 95.081(3)°, γ = 90°, V = 1262.7(3) Å3, Z = 4, and D = 1.915 g/cm3. The compound consists of a quinazolinone ring with phenol and iodine substituents. For both I and II , the short intramolecular O–H…N and two long intermolecular N–H…O hydrogen bonds are highly effective in holding the molecular system in a stable state. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

17.
The title compound (C14H10N2O2Cl2) crystallizes in the monoclinic space group P21/a with a=10.042(1) Å, b=10.317(1) Å, c=13.877(2) Å, β=97.36(2)°, V=1425.8(3) Å3, Z=4, Dx=1.44 g.cm‐3. The structure was solved by direct methods and refined by full‐matrix least‐squares method (R = 0.0457). The title molecule consists of 3,4‐dichlorophenylamino and 2‐phenyl‐1,2‐ethanedione‐1‐oxime groups. The intermolecular O‐H…N and N‐H…O hydrogen bonds [O…N 2.760(6) and 3.087(5) Å] are highly effective in forming the polymeric chains. The oxime group has an E configuration. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

18.
The title compound (C13H30N2O7S) has been determined from three‐dimensional X‐ray diffraction data. The crystals are monoclinic, a = 22.654(8) Å, b = 8.652(4) Å, c = 23.925(9) Å, β = 123.880(9)°, V = 3893(3) Å3, Z = 8, Dcalc = 1.192 g/cm3, space group C2/c. The structure was solved by direct methods and refined by full‐matrix least squares method (R = 0.051). The ammonium cation is displaced by 1.08 Å from the mean plane of the ligand causing hydrogen bonding with the macrocyclic O atoms in a perching arrangement. The thiocyanate anion forms an extended hydrogen bonded chain with the cation via the occluded water molecule. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

19.
One metalorganic complex [K(cis‐syn‐cis‐ dicyclohexyl‐18‐crown‐6)]2[Cu(mnt)2] (mnt = maleonitriledithiolate) has been obtained by the reaction of dicyclohexyl‐18‐crown‐6 with K2mnt and CuCl2·2H2O. The title complex has been characterized by elementary analysis, FT‐IR, UV‐Vis spectroscopy and x‐ray single crystal diffraction. The title complex crystallizes in the triclinic space group P1 with crystallographic data: a = 10.870(6) Å, b = 11.536(6) Å, c = 12.904(7) Å, α = 101.541(10)°, β = 110.573(9)°, γ = 99.441(9)°, V = 1435.2(13) Å3, Z = 1, Dcalcd = 1.350 g/cm3, F(000) = 615, R1 = 0.0641, wR2 = 0.1475. It displays one‐dimensional chain‐like structure formed by [K(cis‐syn‐cis‐ dicyclohexyl‐18‐crown‐6)]+ complex cations and [Cu(mnt)2]2‐ complex anions through N‐K‐N interactions. Its electrochemical behavior has also been studied by the cyclic voltammetry. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

20.
Trans‐bis(2‐pyridinepropanol)bis(saccharinato)nickel(II), [Ni(sac)2(pypr)2], where sac and pypr are the saccharinate anion and the 2‐pyridinepropanol molecule, respectively, crystallizes in the triclinic space group P (No. 2) with a = 8.1981(8), b = 9.9680(10), c = 10.4956(10) Å, α = 90.740(3)° β = 108.142(3)°, γ = 111.025(3)°, Z = 1, V = 1.537 Å3. The structure of the nickel(II) complex consists of neutral molecules in which the nickel(II) ion sits on a center of symmetry and is octahedrally coordinated by two sac ligands, and two neutral pypr ligands. The pypr acts as a bidentate N‐ and O‐donor ligand forming a seven‐membered chelate ring, while sac behaves as a monodentate O‐donor ligand via the carbonyl O atom. The Ni‐N bond distance is 2.1016(15) Å, whereas the Ni‐Opypr and Ni‐Osac bond distances are 2.1280(12) and 2.0792(11) Å, respectively. The individual molecules are held together with a strong hydrogen bond between the hydroxyl O atom of pypr and N atom of sac and the C‐H…O type weak hydrogen bonds between some ring hydrogen atoms of pypr and sac, and the carbonyl and sulfonyl O atoms of sac in the neighbouring molecules. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

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