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1.
V. T. Yilmaz E. Agar K. Guven B. Kahveci S. Sasmaz 《Crystal Research and Technology》2004,39(9):811-814
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
2.
The title compound, C10H8N6O3, was synthesized by the reaction of 3‐(1H)‐1,2,4‐triazole hydrazine with 3‐nitrobenzaldehyde in ethanol. The single crystal structure has been determined by X‐ray analysis. The crystal belongs to monoclinic system, space group p21/c with cell constant, a = 8.0214(17) Å, b = 17.334(4) Å, c = 8.9070(18) Å, V= 1179.4(4) Å3. An intramolecular N—H...O and N—H…N hydrogen bond are observed between the ‐NH group with O atom of the carbonyl group and the ‐NH group with N atom. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
3.
Song Zhang ZhiQiang Wang XiaoXu Wang MingLong Chen LiJuan Zhang DeHui Liang Yong Zhang HongBo Li 《Crystal Research and Technology》2016,51(10):595-601
3‐Amino‐4,4'‐bi‐1,2,4‐triazole hydrochlorate and 3,3'‐diamino‐4,4'‐bi‐1,2,4‐triazole ditosylate were obtained with the reduction of 3,3',5,5'‐tetraazide‐4,4'‐bi‐1,2,4‐triazole (TABT) by (Ph)3P/H2O and the followed salt forming reaction with concentrated HCl and aqueous TsOH, respectively. Their structures were characterized with elemental analyses, IR, MS, 1H and 13C NMR spectra. The single crystals were cultivated and determined with X‐ray diffraction, test results reveal that H+ combines with electron‐rich N atom in triazole ring to form ionic salts, two N,N‐linked triazoles are almost perpendicular to each other due to lower steric hindrance. The aromatic π…π stacking interactions and hydrogen bonds between molecules are observed. These two novel salts and their derivatives may be applied in coordination chemistry, medicinal chemistry and energetic materials. 相似文献
4.
利用缓慢蒸发溶剂法合成了双核镉配合物[Cd2(dpatrz)2Br4(H2O)](dpatrz=3,5-丙基-4-氨基-1,2,4-三唑).通过元素分析、红外光谱和粉末衍射进行了常规表征,同步辐射光源衍射结构分析给出该配合物结晶于四方晶系空间群P42/n.Cdl中心为五配位[CdN2OBr,],呈扭曲的三角双锥几何构型,中心对称的两个Cd原子通过两个μ1.2-dpatrz和一个H2O分子桥连形成双核结构,氢键作用加强了空间结构的稳定性并形成一维链结构.对配合物的热重分析与室温下固体荧光也分别进行了研究. 相似文献
5.
Daniel E. Lynch Tim Dougall Graham Smith Karl A. Byriel Colin H. L. Kennard 《Journal of chemical crystallography》1999,29(1):67-73
3-Amino-1,2,4-triazolium (3-AT) 5-nitrofuran-2-carboxylate has been prepared and its x-ray crystal structure reported (a = 12.363(3) Å, b = 12.5720(10) Å, c = 12.8550(10) Å, Pbca, orthorhombic, Z = 8, and Dc = 1.604 mg m–3). The solid-state packing of this organic acid-base salt consists of a three-dimensional hydrogen-bonded network which exhibits a cage-like repeat unit involving both the N(2)–H and N(4)–H sites of 3-AT. A review of five such structures reveals that in all cases the carboxylate groups interact with either of these sites [and the N(31)H2] and form a R22(8) graph set interaction. Analysis of all 3-AT complexes which form this interaction reveals that the hydrogen-bonding distances between the non-hydrogen atoms are not equal [av. 2.712(5) Å and 2.897(5) Å], with the shorter distance being the interaction between the heterocyclic nitrogen and the corresponding carboxylate oxygen. Furthermore, a review of the interactive modes of all 3-AT adducts has been undertaken. 相似文献
6.
Two new Co(II) coordination polymers, [Co(Hnbta)(bth)]n ( 1 ) and {[Co3(nbta)2(bth)3(H2O)]·H2O}n ( 2 ), (H3nbta = 5‐nitro‐1,2,3‐benzenetricarboxylic acid and bth = 1,6‐bis(1,2,4‐triazole‐1‐yl)hexane), have been synthesized under different pH values through hydrothermal reactions. Both complexes were characterized by elemental analysis, IR spectra, thermogravimetric analysis (TGA), and single‐crystal X‐ray crystallography. Complex 1 exhibits a 3D polythreaded network based on 4‐connected sql 2D layer. Complex 2 has a (4,4,5)‐connected trinodal 3D pillar‐layered network with a (42·64)2(42·67·8)2(64·82) topology. Magnetic susceptibility measurements indicate that complexes 1 and 2 show weak antiferromagnetic interactions between the adjacent Co(II) ions. 相似文献
7.
Chen Hong-Yan Zhang Tong-Lai Zhang Jian-Guo Yu Kai-Bei 《Journal of chemical crystallography》2006,36(3):181-187
A new energetic ionic compound, diammonium 3,5-dinitro-1,2,4-cyclopentanetrione (DDCP), has been synthesized. It has been characterized by elemental analysis, IR, and single-crystal X-ray diffraction. The compound crystallizes in triclinic system, space group P1, a=4.485(1) ?, b=7.527(1) ?, c=13.367(1) ?, α=94.15(1)°, β=92.73(1)°, γ=101.75(1)°, V=439.72(11) ?3, Z=2, and D
calc=1.784 Mg m−3; R=0.0331, R
w=0.0892 for 1643 reflections with I>2σ(I). The entities of two ammonium cations and 3,5-dinitro-1,2,4-cyclopentanetrione anions are held by electrostatic forces and intermolecular hydrogen bonds. The bivalent anion exists as all kinds of resonance structures, which is in favor of stability of the anion. The thermal decomposition of title compound is studied by using DSC and TG-DTG techniques. The results show that the title compound has a higher enthalpy change and can evolve abundant gas products. 相似文献
8.
The title compound (C9H7Br3) crystallizes in the triclinic space group with Z = 2; R = 0.043 for 1518 observed reflections [I = 2σ (I)]. The average Br‐C distance is 1.974 Å, Br‐C‐C angle is 110.0°. The five‐membered ring adopts a somewhat flattened structure. The atoms C1 and C3 have opposite configurations. The whole molecule has approximate (non‐crystallographic) Cs‐symmetry. 相似文献
9.
Simon G. Bott Alan P. Marchand Kaipenchery A. Kumar Dongxia Xing 《Journal of chemical crystallography》1999,29(1):15-18
The title compound crystallizes in the monoclinic space group, P21/n; a = 9.0024(5), b = 5.8135(3), c = 15.2232(8) Å, = 91.153(4)° Z = 4; and R = 0.050 based on 853 observed, unique reflections. The structure consists of two fused five-membered triazole rings, oriented relative to each other at 152°. 相似文献
10.
The reaction of 3-(methylthio)-5-propanoyl-1,2,4-triazine with p-chlorophenylhydrazine hydrochloride is completed within 5 min at room temperature in ethanol leading to p-chlorophenylhydrazone of 3-(methylthio)-5-propanoyl-1,2,4-triazine 1 in good yield. Title compound, 1 (R = C2H5, R1 = Cl, Z = SCH3), C13H14N5SCl, crystallizes in the monoclinic system, space group P21/n, with cell constants a = 12.5206(6) Å, b = 9.3122(8) Å, c = 12.8524(9) Å, and = 98.822(5)°, Z = 4, T = 293 K, Dcal = 1.381 g cm–3. The structure was solved by direct methods and refined to R value of 0.0671 for 1,679 reflections. The molecule as a whole has an almost planar conformation and possesses (E) configuration with respect to the C=N double bond. The crystal structure is stabilized by a weak N(13)–H(13)···N(2) intermolecular hydrogen bond and significant stacking, characteristic for -electron systems. 相似文献
11.
12.
The title compound 4-(8-chloro-[1,2,4]triazolo[4,3-α]pyridin-3-yl)phenol was structurally characterized by X-ray crystal structural analysis. The crystals are triclinic, space group P-1 with a = 7.307(3), b = 11.792(4), c = 12.474(5) Å, α = 83.850(10), β = 87.148(13), γ = 77.691(11)°, V = 1043.6(6) Å3, Z = 2, F(000) = 504, Dc = 1.564 g/cm3, μ = 0.350 mm?1, the final R = 0.0433 and wR = 0.1232. A total of 10,746 reflections were collected, of which 4920 were independent (Rint = 0.0357). In the crystal packing diagram, intermolecular O-H…Cl and C-H…O hydrogen bonds stabilize the solid state of the title compound. 相似文献
13.
Hildson Batista Gene B. Carpenter Rajendra M. Srivastava 《Journal of chemical crystallography》2000,30(2):131-134
The synthesis, spectroscopic studies and crystal structure of the title compound is described. The crystallographic studies showed that the p-bromophenyl group is very nearly coplanar with the 1,2,4-oxadiazole ring. The nearly planar phthalimide group makes an angle of about 98° with the bromophenyloxadiazole plane. Semi-empirical (AM1) and ab initio (STO-3G, 6-31G) molecular orbital calculations have been carried out for this compound and a comparison of bond angles, bond lengths and torsion angles has been made with the experimental values, which are remarkably close to each other. This compound crystallizes in the monoclinic space group P21/c with a = 13.6299(2),b = 13.9836(2), c = 8.4817(2) Å, = 101.9070(10)°, V = 1581.79(5) Å3, and Z = 4. 相似文献
14.
S.
ztürk B. Büyükkdan R. Erenler M. Akkurt O. akmak H.‐K. Fun 《Crystal Research and Technology》2004,39(9):815-820
15.
M. Mahendra B. H. Doreswamy M. A. Sridhar J. Shashidhara Prasad A. R. Parecha J. A. Patel D. Manvar K. Dholaria A. Shah 《Crystal Research and Technology》2006,41(1):92-97
N‐(Phenyl)‐3,5‐dicarbethoxy‐2,6‐dimethyl‐4‐(phenyl)‐1,4‐dihydropyridine (A) and N‐(4‐methoxy phenyl)‐‐3,5 dicarbethoxy‐2,6 dimethyl‐4‐(3‐nitro phenyl)‐1,4‐dihydropyridine (B) has been synthesized as per scheme and characterized by the X‐ray diffraction method. The compound A crystallizes in monoclinic space group P21/c with cell parameters a = 9.2770(11)Å, b = 8.6410(5)Å, c = 27.601(3)Å, β = 97.724(3)°, Z = 4. The compound B crystallizes in monoclinic space group P21/c with cell parameters a = 11.229(6), b = 12.746(7)Å, c =17.606(6)Å, β = 104.531(3)°, Z = 4. The structures exhibit both intra and intermolecular hydrogen bonds. Dihydropyridine ring of both the compounds adopt a flat boat conformation. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
16.
D. Borisova N.V. Abrosimov K. Shcherbachev V. Klemm G. Schreiber D. Heger U. Juda V. Bublik H. Oettel 《Crystal Research and Technology》2016,51(12):742-751
The structure and properties of Czochralski (Cz)‐grown Ge1‐xSix mosaic crystals were investigated using optical microscopy, atomic force microscopy, X‐ray diffraction analysis, microprobe analysis, FTIR and transmission electron microscopy. The role of segregation, form of solid‐liquid interface and dislocation generation in the development of mosaic structure were analyzed and used for optimization of growth parameters such as Si concentration and growth rate. The dislocation density estimated experimentally was compared with the calculated data. Composition fluctuations caused by formation of cellular structure at the interface lead to a local lattice misorientation that is one of the reasons for crystal mosaicity. Model of mosaic structure generation in terms of dislocation density and composition variations is presented. 相似文献
17.
Thomas Schulz Kathrin Meindl Dirk Leusser Daniel Stern Jürgen Graf Carsten Michaelsen Michael Ruf George M. Sheldrick Dietmar Stalke 《Journal of Applied Crystallography》2009,42(5):885-891
Experiments are described in which a direct comparison was made between a conventional 2 kW water‐cooled sealed‐tube X‐ray source and a 30 W air‐cooled microfocus source with focusing multilayer optics, using the same goniometer, detector, radiation (Mo Kα), crystals and software. The beam characteristics of the two sources were analyzed and the quality of the resulting data sets compared. The Incoatec Microfocus Source (IµS) gave a narrow approximately Gaussian‐shaped primary beam profile, whereas the Bruker AXS sealed‐tube source, equipped with a graphite monochromator and a monocapillary collimator, had a broader beam with an approximate intensity plateau. Both sources were mounted on the same Bruker D8 goniometer with a SMART APEX II CCD detector and Bruker Kryoflex low‐temperature device. Switching between sources simply required changing the software zero setting of the 2θ circle and could be performed in a few minutes, so it was possible to use the same crystal for both sources without changing its temperature or orientation. A representative cross section of compounds (organic, organometallic and salt) with and without heavy atoms was investigated. For each compound, two data sets, one from a small and one from a large crystal, were collected using each source. In another experiment, the data quality was compared for crystals of the same compound that had been chosen so that they had dimensions similar to the width of the beam. The data were processed and the structures refined using standard Bruker and SHELX software. The experiments show that the IµS gives superior data for small crystals whereas the diffracted intensities were comparable for the large crystals. Appropriate scaling is particularly important for the IµS data. 相似文献
18.
19.
G. E. Delgado A. J. Mora P. Grima‐Gallardo S. Durn M. Muoz M. Quintero 《Crystal Research and Technology》2008,43(7):783-785
The crystal structure of the quaternary compound CuTaInSe3 belonging to the system (CuInSe2)1‐x(TaSe)x with x= 0.5, was analyzed using X‐ray powder diffraction data. This material is isostructural with the CuFeInSe3 compound, and crystallize in the tetragonal space group P42c (Nº 112), Z = 1, with unit cell parameters a = 5.7831(1) Å, c = 11.6227(4) Å, V = 388.71(2) Å3. The Rietveld refinement of 18 instrumental and structural variables led to Rp = 8.0%, Rwp = 9.5%, Rexp = 6.3% and χ2 = 1.5 for 4501 step intensities and 144 independent reflections. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
20.
I. V. Ogorodnyk I. V. Zatovsky V. N. Baumer N. S. Slobodyanik O. V. Shishkin 《Crystal Research and Technology》2007,42(11):1076-1081
Two potassium lanthanide zirconium orthophosphates with general composition K1.822Nd0.822Zr1.178(PO4)3 (KNdZrP) and K2LuZr(PO4)3 (KLuZrP) were prepared using the flux technique. Original synthetic procedure has been examined for the flux growth of the complex phosphates containing zirconium and lanthanide. Both compounds have been synthesized in the complex melts containing at the same time potassium phosphates and transition metal fluorides. The structures were solved from the single crystal (KNdZrP) and powder (KLuZrP) X‐ray diffraction data. Both compounds are isotypic to langbeinite mineral and crystallize in cubic system (sp. gr. P213) with the cell parameters a = 10.3228(2) and a = 10.29668(5) Å respectively. The rigid framework is built up from the isolated [MO6] octahedra and [PO4] tetrahedra interlinked via vertices. The potassium cations are located in the large closed cavities of the framework. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献