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1.
Yinxiang Lu 《Journal of chemical crystallography》2011,41(9):1395-1399
Abstract
The title compounds, Methyl N-(4-methoxyphenylmethyl)-N′-cyanocarbamimidothioate, I, and Methyl N-[1-(phenylmethyl)-4-piperidinyl]-N′-cyanocarbamimidothioate, II, have been designed and synthesized for use as new potential organic molecular electronic materials. The crystal structure of I and II were determined with crystal data (I: Monoclinic, P21/c, a = 4.746(2) ?, b = 5.737(3) ?, c = 17.399(7) ?, β = 91.667(7)o, R all = 0.0703; II: Orthorhombic, Pna21, a = 18.209(8) ?, b = 11.463(5) ?, c = 7.539(3) ?, β = 90.00 o, R all = 0.0481). N–H···N hydrogen bonds were responsible for the formation of one-dimensional zigzag molecular chains of I, and trifurcated hydrogen-bonded molecular chains were indicated in structure of II. C–H···π and C–H···N hydrogen bonds were found in both structures. All these types of interaction together form an extended three-dimensional network and stabilize the title crystals. 相似文献2.
J. S. Casas E. E. Castellano M. S. García-Tasende A. Sánchez J. Sordo E. M. Vázquez-López J. Zukerman-Schpector 《Journal of chemical crystallography》1996,26(2):123-126
The crystal structure of the title compound was determined by X-ray crystallography. The compound crystallizes in the monoclinic crystal system witha=8.152(4),b=17.994(7),c=8.634(9) Å, =108.92(5)°, space group P21/c (N:14),V=1198.02 Å3,Z=4. The mercuryl(II) atom forms two strong, almost colinear bonds (bond angle 176.1(4)°) with a carbon of the phenyl ring (Hg–C=1.99(1) Å) and one of the acetate oxygen atoms (Hg–O(1)=2.005(7) Å). These primary bonds are supplemented by secondary intramolecular interactions with the pyridine nitrogen (Hg...N=2.727(9) Å) and the other acetate oxygen (Hg...O(2)=2.925(8) Å), although the latter is very weak and the acetate anion therefore practically monodentate. Weak additional intermolecular Hg–C and Hg–O(1)interactions contribute to the lattice structure. 相似文献
3.
Wu Lei Qingli Hao Lude Lu Xujie Yang Xin Wang 《Journal of chemical crystallography》2004,34(6):387-391
A new adduct bis(pyridine)-bis(O,O-diisopropyl dithiophosphato-S,S)nickel(II), [Ni(i-Pr2dtp)2(py)2] (dtp = dithiophosphate, py = pyridine) has been obtained by re-crystallization from CH3COCH3. The crystal and molecular structure of the title complex has been determined by X-ray crystallography. It crystallizes in the monoclinic system, space group P21/c, with lattice parameters a = 6.4890(13) Å, b = 16.386(3) Å, c = 14.830(3) Å, = 99.74(3)°, V = 1554.1(5) Å3, and Z = 2. The crystal structure consists of discrete molecules of [Ni(i-Pr2dtp)2(py)2], which displays a slightly distorted octahedral geometry for the NiS4N2 chromophore. Two O,O-diisopropyl dithiophosphate ions act as bidentate ligands with their S atoms coordinated to Ni atom. Each forms a four-membered chelate ring in the equatorial plane. The N atoms from two pyridine ligands are axially coordinated to the Ni atom. The Ni
S bond distances are 2.4492(8) Å and 2.5711(9) Å, and the Ni
bond distances are 2.127(3) Å. Thermal analyses show that the thermal decomposition of this adduct is so unstable that loss of two pyridine ligands begins at about 65°C. Electronic and IR spectra data is in agreement with the structural data. 相似文献
4.
E. M. Vázquez-López A. Castiñeiras A. Sánchez J. S. Casas J. Sordo 《Journal of chemical crystallography》1992,22(4):403-409
The phenylmercury(II) derivatives PhHgS2P(OR)2 (R=C2H5, C6H11 and C6H5) have been synthesized. (O,O-diethyldithiophosphate) phenylmercury(II), C10H15HgO2PS2, crystallizes in the monoclinic space groupP21/c (n° 14) witha=7.330(5),b=18.085(2),c=11.552(4)Å,=105.96(5)°,V=1472.3(6)Å3,Z=4,D=2.088 g.cm–3. The mercury atom is coordinated to the phenyl carbon atom and to a ligand sulphur atom in an almost linear arrangement (C-Hg-S angle, 176.0(2)°. The ligand is almost monodentate, its second sulphur atom only being involved in a weak secondary intermolecular bond.IR and Raman studies of the other two compounds suggest the same coordination scheme. Positive ion FAB and13C,31P and199Hg NMR spectra are also discussed. 相似文献
5.
Fangfang Jian Qingli Hao Xujie Yang Lude Lu Xin Wang 《Journal of chemical crystallography》2000,30(7):469-472
The crystal and molecular structure of [Zn(phen)(S2P(OiPr)2)2] (Phen = 1,10-phenanthroline) has been determined by X-ray crystallography. It crystallizes in the Monoclinic system, space group C2/c, with lattice parameters a = 19.315(4), b = 10.438(2), c = 16.567(3)Å, = 102.89 (3)°, and Z = 4. The complex has C2 symmetry. The coordination geometry of each Zn atom, by two S atoms from two (O,O-diisopropyldithiophosphato) anions and by two N atoms from phenanthroline ligand, is that of a slightly distorted tetrahedron [Zn—S 2.2914(8)Å Zn—N 2.111(2)Å]. The Zn···S distances to the noncoordinated S atoms are long: 3.5276 Å, which are indicated that there are much weaker interactions between them. 相似文献
6.
I. Fonseca S. Martinez-Carrera S. Garcia-Blanco J. G. Rodriguez J. B. Subirats 《Journal of chemical crystallography》1988,18(3):265-275
Compound (I) is 2-methyl-3-(2-methyl-2-nitrovinyl)indole, C12H12N2O2,M
r=216.24, monoclinic,P21/n,a=16.710(1),b=7.627(1),c=17.646(1) Å,=104.8(1)°,V=2174.7(1) Å3,Z=8.D
x=1.321 g cm–3, MoK, =0.71073 Å,=0.858 cm–1,F(OOO)=912, room temperature,R=0.061 for 1956 observed reflections. Compound (II) is 3-(2-nitrovinyl)indole, C10H8N2O2,M
r=188.18, monoclinic,P21/n,a=10.178(1),b=10.608(1),c=8.411(1) Å,=105.5(2)°,V=875.0(1) Å3,Z=4,D
x=1.4284 g cm–3, CuK, =1.5418 Å,=8.068 cm–1,F(000)=392, room temperature,R=0.040 for 1330 observed reflections. Compounds (I) and (II) have a similar geometry, the only significant difference lying in the rotation of the nitrovinyl chain. This feature could be responsible for the difference in biological activity. In both compounds, the molecules are associated, forming charge-transfer complexes. 相似文献
7.
Saeed Ahmad Muhammad Altaf Helen Stoeckli-Evans Anvarhusein A. Isab Muhammam Riaz Malik Saqib Ali Shaukat Shuja 《Journal of chemical crystallography》2011,41(8):1099-1104
Abstract
Cadmium(II) complexes, dibromidobis(N,N′-dimethylthiourea-S)cadmium(II), [Cd(Dmtu)2Br2] (1) and diiodidobis(N,N′-dimethylthiourea-S)cadmium(II), [Cd(Dmtu)2I2] (2), have been prepared and their structures have been determined by X-ray crystal structure analysis. Compound 1 crystallized in the monoclinic space group C2/c, and the metal ion is situated on a twofold rotation axis. Compound 2 also crystallized in a monoclinic space group, P21/c, but here the molecules have no crystallographic symmetry. In both compounds the cadmium atom is bonded to two halide ions and to two dimethylthiourea molecules through the sulfur atoms in a tetrahedral environment. The molecules are linked via N–H⋯Halide hydrogen bonds to form infinite one-dimensional chains in 1 and infinite two dimensional networks in 2. The complexes were also characterized by IR and NMR spectroscopy and the data are consistent with the structures of the compounds. 相似文献8.
Amitabha Datta Nirmal Kumar Karan Samiran Mitra Volker Gramlich 《Journal of chemical crystallography》2003,33(7):579-583
The nickel(II) complex [Ni(C4H3NCH=N–(CH2)3–N=CHC4H3N)], (1) containing the symmetrical N4 tetradentate Schiff base ligand, which is the 2:1 condensation product of pyrrole-2-carboxaldehyde and 1,3-diaminopropane respectively, was prepared. Structural investigation shows that it is monomeric, having space group P21/c, a = 7.989(7), b = 17.406(14), c = 9.193(5) Å, = 90, = 100.39(6), = 90, and Z = 4. The coordination geometry around the nickel atom is slightly distorted square planar and the conformation of the six-membered ring containing the metal,azomethine nitrogens and three carbon atoms of the connecting 1,3-diaminopropane is a symmetric boat. 相似文献
9.
[N,N-Bis(5-chlorosalicylidene)-1,3-diaminopropane]nickel(II) [Ni(C17H14N2O2Cl2)] 1 and [N,N-Bis(5-chlorosalicylidene)-1,3-diaminopropane]nickel(II) dihydrate [Ni(C17H14N2O2Cl2).2(H2O)] 2 were synthesized, and their crystal structures were determined. Compound 1 is monoclinic, space group C2/c, a = 21.063(4), b = 8.151(1), c = 9.421(2) Å, = 94.16(1)°, V = 1613.2(5) Å3, Z = 4 and Dc = 1.680 g cm–3. Compound 1 contains a crystallographic twofold axis, and the whole molecule is not planar. The two Schiff base moieties, which in themselves are planar, are twisted with respect to one another. The least-squares planes through each half of the molecule are inclined at an angle of 29.1(1)°. The Ni atom is in a square-planar environment. The Ni—N and Ni—O distances are 1.958(2) and 1.910(2) Å, respectively. Compound 2 is orthorhombic, space group Pnma, witha = 7.892(1), b = 23.396(2), c = 9.992(1) Å, V = 1846.3(3) Å3, Z = 4 and Dc = 1.597 g cm–3. Compound 2 has crystallographic mirror symmetry, and again, the whole molecule is not planar. The two planar Schiff base moieties inclined at an angle of 38.7(1)°. The Ni atom is in a distorted octahedral geometry and coordinated by the donor atoms of the ligand in the horizontal plane, and the coordination sphere is completed by O atoms of two water molecules. 相似文献
10.
G. Jovanovski A. Hergold-Brundić O. Grupče D. Matković-Čalogović 《Journal of chemical crystallography》1999,29(2):233-237
The structure of (2,2-bipyridine)lead(II) saccharinate monohydrate has been investigated by X-ray diffraction. The compound crystallizes in the monoclinic space group P2
1/n with a = 22.903(7), b = 12.608(3), c = 8.682(2) Å, = 96.76(3)°, and Z = 4. The structure consists of Pb2+ cations, 2,2-bipyridine ligands, saccharinato anions and water molecules. The Pb2+ cation is surrounded by two O atoms and four N atoms. The two saccharinato ions are nonequivalent. The water molecule forms hydrogen bonds of OW···OCO [2.810(16) Å] and OW···OSO2 [2.893(16) Å] type. 相似文献
11.
Abstract
Yellow crystals of [Zn(N,N′-bis (5-bromosalicylidene) 2,3-diaminopyridine)] Pyridine, [Zn(C19H11Br2N3O2)]C5H5N, have been obtained and characterized by elemental analysis, FT-IR, UV–Vis, 1H NMR spectroscopy and MALDI-TOF mass spectrometry. The structure has been determined by single crystal X-ray crystallography. The complex crystallizes in the triclinic space group P-1 with two molecules in the asymmetric unit and with unit cell dimensions a = 8.0103(3) ?, b = 12.8340(5) ?, c = 22.3682(11) ?, α = 91.715(2)°, β = 93.918(2)°, γ = 103.708(2)°. V = 2226.30(16) ?3, Z = 4, R 1 = 0.0780 and wR 2 = 0.1192. X-ray structure determination revealed that the complex consists of a [Zn(C19H11Br2N3O2)] moiety with a coordinated pyridine molecule on the metallic centre. The zinc atom adopts a distorted square pyramidal geometry as it is shown in the crystal structure. 相似文献12.
Daniel A. Ramirez Jianxing Zhang Kevin Klausmeyer Robert R. Kane 《Journal of chemical crystallography》2005,35(3):227-232
The combretastatin A-4 analogue cis-1-(3-N,N-dimethylthiocarbamoyl-4-methoxy)-2-(3,4, 5-trimethoxyphenyl) ethene (1) and its trans stereoisomer (2) were synthesized. The molecular structures of these compounds were obtained by single-crystal X-ray diffraction. Crystallization of 1 occurs in the centrosymmetric monoclinic space group C2/c (No. 15) with a = 21.468(5), b = 7.932(1), c = 23.949(3); and = 100.75(1) and Z = 8. Crystallization of 2 occurs in the centrosymmetric monoclinic space group P21/n (No. 14) with a = 11.7825(7), b = 11.562(1), c = 14.911(1) and = 93.294(6); and Z = 4. Details of the synthesis and the structural characterization of the title compounds are presented and discussed. 相似文献
13.
Fangfang Jian Kui Jiao Qingxiang Wang Huanxiang Wang 《Journal of chemical crystallography》2004,34(2):147-151
The mononuclear complex, Ni[N3-ImSP(OiPr)2]2[S2P(OiPr)2]2 (Im = imidazole; iPr = isopropyl), was unexpectedly obtained in a reaction of bis(O,O-diisopropyl-dithiophosphato) nickel(II) complex with imidazole ligand, and its structure was determined by X-ray crystallography. It crystallizes in the triclinic system, space group P
, with lattice parameters a = 12.437(3) Å, b = 13.181(3) Å, c = 8.4580(17) Å, = 93.16(3)°, = 101.93(3)°, = 65.26(3)°, and Z = 1. The Ni atom has almost perfect octahedral coordination geometry and is coordinated by two N atoms of imidazole from two O,O-diisopropylthiophosphoryl-1H-imidazole ligands in axial positions and four S atoms from two (O,O-diisopropyldithiophosphato) anions which act as bidentate ligands forming a four-membered chelate ring in the equatorial plane. The Ni—S bond distances are 2.469(1) and 2.507(1) Å, and the Ni—N bond distances are 2.097(2) Å. The IR spectra data are in agreement with the structural data. 相似文献
14.
Saeed Ahmad Haseeba Sadaf Muhammad Altaf Helen Stoeckli-Evans Seerat-ur-Rehman Sarfaraz Ahmed Bashir 《Crystallography Reports》2013,58(5):692-696
Two mercury(II) complexes containing cyanide and, N,N′-diethylthiourea (detu) and N,N′-dipropylthiourea (dprtu) ligands, [(detu)2Hg(CN)2] (1) and [(dprtu)2Hg(CN)2] (2), respectively, have been prepared and characterized by X-ray crystallography. In the both complexes Hg atom lies on a 2-fold rotation axis, and is coordinated to the sulfur atoms of two thiourea ligands and to two cyanide carbon atoms. Both have a distorted tetrahedral environment with bond angles about the Hg atoms in the range of 93.41(4)°–146.75(19)°. In the crystal structures symmetry related molecules are linked via N-H-N hydrogen bonds resulting in the formation of a two-dimensional network in 1, while in 2 a double stranded one-dimensional chain is formed. 相似文献
15.
Li-Jun Li Chuan-Chuan Liu Ming-Zhen Sun Yu Qiao Ying-Ying Huang Jian-Long Du 《Molecular Crystals and Liquid Crystals》2014,593(1):187-200
Two new complexes {[Pb(L1)(DMSO)2(H2O)]·DMF}n (1, L1 = 2,2′-dihydroxy-l,l′-dinaphthyl-3,3′-dicarboxylate) and {[Pb(L2)(DMS O)·DMSO}n (2, L2 = 2,2′-dimethoxy-l,l′-dinaphthyl-3,3′-dicarboxylate) have been synthesized under mild conditions and structurally characterized. Crystal structural analysis reveals that complex 1 adopts a 1D infinite chain structure which forms 2D sheet by hydrogen bonds interactions. Complex 2 possesses a 2D sheet structure, which was further assembled into a 3D supramolecular network through the π-π weak interactions. IR spectra indicates the carboxyl group coordinates with the Pb2+ ion. TGA shows that complex 2 is highly thermally stable up to 120°C. 相似文献
16.
Abstract
Bis-(N,N′-dibenzylethane-1,2-diamine) cobalt(II) acetate has been synthesized and the crystal structure determined. The compound crystallizes in the space group P21/c, a = 8.3212(6) ?, b = 11.8774(8) ?, c = 17.3643(12) ?, β = 98.1850(10)°, V = 1698.7(2) ?3, Z = 2. The complex occupies a crystallographic inversion center. The cobalt is in a distorted octahedral environment likely due to steric influences of the acetate groups. 相似文献17.
G.N. Kaluđerović F.W. Heinemann N.Ž. Knežević S.R. Trifunović T. J. Sabo 《Journal of chemical crystallography》2004,34(3):185-189
The title compound was obtained by a synthesis from ethylenediamine-N,N-di-3-propanoic acid dihydrochloride (H2eddp2HCl) and potassium hexachloropalladate(IV) (molar ratio 1:1, in water). Its structure has been determined by single-crystal X-ray diffraction: monoclinic space group P21/n, a = 8.198(1), b = 10.282(1), c = 9.080(1) Å, = 103.62(1)°, V = 743.9(2) Å3, and Z = 2. The dianionic complex has a square-planar coordination geometry with four chloro ligands, and ethylenediamine-N,N-di-3-propanoic acid as dication in the second coordination sphere. This is the first reported Pd(II) structure with uncoordinated H2eddp. 相似文献
18.
Muhammad Altaf Helen Stoeckli-Evans Saeed Ahmad Anvarhusein A. Isab Abdul Rahman Al-Arfaj Muhammad Riaz Malik Saqib Ali 《Journal of chemical crystallography》2010,40(12):1175-1179
Abstract
The title compound was prepared by reacting mercury(II) cyanide and tetramethylthiourea (Tmtu) in the molar ratio of 1:1.75. It was characterized by IR and NMR (1H and 13C) spectroscopy, and X-ray crystallography. The appearance of a band around 2,200 cm−1 in IR and a resonance around 145 ppm in 13C NMR indicated the binding of cyanide to mercury(II). The crystal structure of the title complex, [{(tetramethylthiourea)2Hg(CN)2}2·Hg(CN)2] (1) consists of two independent [(Tmtu)2Hg(CN)2] moieties bridged by a Hg(CN)2 unit. The mercury atom in [(Tmtu)2Hg(CN)2] unit is coordinated to two thione sulfur atoms of Tmtu and to two cyanide carbon atoms in a distorted tetrahedral mode. 相似文献19.
The crystal and molecular structures of the complex of [Ni{(iPrO)2dtp}2(py)2] and [Cd{(iPrO)2dtp}2(py)2] (dtp = dithiophosphate, py = pyridine) have been determined by X-ray crystallography. They are isomorphous. The crystal structures are very similar and consist of discrete molecules of [Ni{(iPrO)2dtp}2(py)2] and [Cd{(iPrO)2dtp}2(py)2], respectively. They both crystallize in the monoclinic system, space group P21/c, the former with lattice parameters a = 6.489(1) Å, b = 14.830(3) Å, c = 16.386(3) Å, = 99.74(3), and Z = 2; the latter with a = 6.461(3) Å, b = 14.583(4) Å, c = 17.433(4) Å, = 99.55(3)°, and Z = 2. They all display distorted octahedral geometry around the central metal atom. In the complexes, two O,O-diisopropyl dithiophosphate ions act as bidentate ligands with their S atoms coordinated to metal. Each forms a four-membered chelate ring in the equatorial plane. The N atoms from two pyridine ligands are axially coordinated to the metal atom. The Ni–S bond distances are 2.5137(10) and 2.5386(9) Å, and the Ni–N bond distances are 2.127(3) Å. The Cd–S(1) and Cd–S(2) bond distance are 2.694(1) and 2.704(1) Å, respectively, and the Cd–N bond distances are 2.399(3) Å. The IR spectra data is in agreement with the structural data. 相似文献
20.
Aminou Mohamadou Gerard A. van Albada Allison M. Mills Anthony L. Spek Jan Reedijk 《Journal of chemical crystallography》2004,34(4):233-238
The compound [Cu(biz)2(N3)](ClO4) (biz = 2,2-bi-imidazoline) has been synthesized and characterized by X-ray crystallography and infrared spectroscopy. In addition, EPR and magnetic measurements have been performed. The compound crystallizes in the monoclinic space group P21/c, with a = 9.2716(2), b = 27.6454(4), c = 7.4285(1) Å, = 102.1417(6)°, V = 1861.46(5) Å3, and Z = 4. The coordination geometry around the Cu(II) ion is distorted square pyrimidal, with 4 nitrogen atoms of 2 bis-chelating ligand molecules in the basal plane and one nitrogen of the azide molecule in the apical position. The perchlorate ion is noncoordinating. In the infrared the vibrations of the coordinated azide anion are observed at 2050, 1286, and 620 cm–1, while the vibrations of the free perchlorate anion are observed at 1071, 1035, and 919 cm–1; Cu—N vibrations are observed at 418 and 336 cm–1. The molecules are connected in the lattice via relatively strong hydrogen bonding between the N—H groups at the back of the biz ligand and the N1 and N3 atoms of the azide ligand forming layers. No intermolecular magnetic interaction was observed for this compound. 相似文献