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1.
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
2.
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
3.
A. A. Levin T. Leisegang R. Forker M. Koch D. C. Meyer T. Fritz 《Crystal Research and Technology》2010,45(4):439-448
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
4.
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
5.
Jian Wu 《Crystal Research and Technology》2008,43(10):1097-1100
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
6.
S. varcov M. Klementov P. Bezdi
ka W. asocha M. Duek D. Hradil 《Crystal Research and Technology》2011,46(10):1051-1057
Single‐crystals of the layered copper hydroxide acetate Cu2(OH)3(CH3COO)·H2O were synthesized by heating copper acetate solution at 60 °C. The standard synthesis of the title compound based on slow titration of copper acetate solution with NaOH yielded materials with worse morphology and an additional phase present. The obtained products were characterized with powder X‐ray diffraction, high temperature powder X‐ray diffraction, scanning electron microscopy and infrared spectroscopy. The crystal structure was determined from single‐crystal X‐ray diffraction data, collected both at 120 K and at 293 K. The title compound crystallizes in the monoclinic botallackite‐type layered structure, space group P 21, with the lattice parameters a = 5.5776(3) Å, b = 6.0733(2) Å, c = 18.5134(8) Å, β = 91.802(4)° and a = 5.5875(4)Å, b = 6.0987(4) Å, c = 18.6801(10)Å, β = 91.934(5)° for 120 K and for 293 K, respectively. Acetate groups and water molecules are interlayered between corrugated sheets of edge‐sharing CuO6 octahedra exhibiting strong distortion resulted from the Jahn‐Teller effect. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
7.
A. M. Moustafa R. E. Dinnebier S. T. Nasser M. Jansen 《Crystal Research and Technology》2008,43(2):205-213
The crystal structures of the dispiro compounds 1,3,4,8,10,11‐Hexaphenyl‐13‐methyl‐1,2,8,9,13‐pentaazadispiro[4.1.4.3]tetradeca‐2,9‐dien‐6‐one ( 3a ) and 4,11‐Bis(4‐methoxyphenyl)‐13‐methyl‐1,3,8,10‐tetraphenyl‐1,2,8,9,13‐pentaazadispiro‐[4.1.4.3]tetradeca‐2,9‐dien‐6‐one ( 3b ) have been determined at room temperature from X‐ray powder diffraction data using the method of simulated annealing as implemented in the programs DASH and TOPAS. Subsequent Rietveld refinements using the data collected to 1.5 Å resolution yielded R‐Bragg values of 2.2% for ( 3a ) and 3.7% for ( 3b ). It was found, that both compounds crystallize in the monoclinc space group P 21/n with lattice parameters of a = 17.1656(5) Å, b =13.8128(3) Å, c = 16.1016(5) Å, and β = 103.7330(2)° for ( 3a ) and a = 17.2529(8) Å, b = 13.8729(5) Å, c =16.1287(10) Å, and β = 103.6910(3)° for ( 3b ). Both compounds exhibit a distorted hexagonal close type of packing (hcp) of the molecular centers of gravity. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
8.
R. Bubnova R. E. Dinnebier S. Filatov J. Anderson 《Crystal Research and Technology》2007,42(2):143-150
The crystal structure of β‐CsB5O8 has been determined from X‐ray powder diffraction data using synchrotron radiation: Pbca, a = 7.8131(3) Å, b = 12.0652(4) Å, c = 14.9582(4) Å, Z = 8, ρcalc = 2.967 g/cm3, R‐p = 0.076, R‐wp = 0.094. β‐CsB5O8 was found to be isostructural with β‐KB5O8 and β‐RbB5O8. The crystal structure consists of a double interlocking framework built up from B‐O pentaborate groups. The crystal structure exhibits a highly anisotropic thermal expansion: αa = 53, αb = 16, αc = 14 · 10‐6/K; the anisotropy may be caused by partial straightening of the screw chains of the pentaborate groups. The similarity of the thermal and compositional (Cs‐Rb‐K substitution) deformations of CsB5O8 is revealed: increasing the radius of the metal by 0.01 Å leads to the same deformations of the crystal structure as increasing the temperature by 35°C. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
9.
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
10.
A novel complex, namely [RuII(PPh3)(CO)(H)(Hbpdc)]·2MeOH ( 1 ) (H2bpdc = 2,2′‐bipyridyl‐5,5′‐dicarboxylic acid), has been synthesized from the reaction of H2bpdc with [RuII(PPh3)3(CO)(H)2] in methanol under mild condition and characterized by elemental analysis, IR spectrum, ESI mass spectrometry, and single crystal X‐ray diffraction. The structure shows that the complex crystallizes in the monoclinic space group P21/c with unit cell parameters a = 11.8984(13) Å, b = 16.5180(18) Å, c = 25.5322(19) Å, β = 115.302(4)°, V = 4536.6(8) Å3, Z = 4. This compound features a 1‐D supramolecular chain constructed via hydrogen bonds. Its photophysical properties have been investigated in MeOH solution and in the solid state at room temperature. 相似文献
11.
Gui‐Lin Wen Min‐Le Han Feng‐Wu Wang Dao‐Fu Liu Xing Zhao 《Crystal Research and Technology》2013,48(5):328-333
Assembly of 5‐methoxyisophthalic acid (H2moip) with cadmium(II) ions in the presence of neutral ancillary 1,3‐bis(4‐pyridyl)propane (bpp) yields a new coordination polymer, [Cd(moip)(bpp)(H2O)]n·nH2O ( 1 ). X‐ray single‐crystal diffraction determination reveals that complex 1 crystallizes in the space group C2/c of monoclinic crystal system: a = 14.545(2), b = 18.749(3), c = 17.359(3) Å, β = 105.480(2)º. Complex 1 is a 4‐connected 3D diamondoid topological framework with a 2‐fold interpenetration. Interestingly, the dense adamantine cages with inherent microporous structure are filled with free water molecules to further stabilize the coordination network. 相似文献
12.
The crystal structure of anosovite, (Ti1.69Al0.26Fe0.05)3+(Ti0.97Zr0.03)4+O5, prepared by carbothermal reduction of leucoxene under vacuum at 1450°C has been refined by Rietveld method using powder X‐ray diffraction data. It was found that it represents slightly monoclinically deformed pseudobrookite type structure with lattice parameters a = 9.8111 Å, b = 3.7509 Å, c = 9.9468 Å, β = 90.628°. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
13.
Many explorations of transition metal (M)‐L system under solvothermal condition, have led to the syntheses of two new 4‐heterocyclic acylpyrazolone complexes [Co(L)2(CH3OH)2] (HL = 1‐phenyl‐3‐methyl‐4‐(2‐furoyl)‐5‐pyrazolone) ( 1 ) and [Cr(L)3] ( 2 ). Single‐crystal X‐ray analyses reveal that crystal structures of compound 1 and 2 are respectively orthorhombic, Pbca, a = 15.0378(6) Å, b = 9.8405(4) Å, c = 20.7321(8) Å, V = 3067.9(2) Å3, Z = 8 and triclinic, P‐1, a = 10.7966(18) Å, b = 13.023(2) Å, c = 15.520(3) Å, α = 73.011(4)°, β = 84.884(4)°, γ = 70.267(4)°, V = 1964.3(6) Å3, Z = 2. Complex 1 has a two‐dimensional (2D) network structure that is formed by O–H···N H‐bonding interactions. Complex 2 makes a one‐dimensional (1D) zigzag chain structure by intermolecular π···π interactions, which is further interlinked via C–H···N H‐bonding interactions to generate a 2D sheet, and then a three‐dimensional (3D) supramolecular network structure is further linked by intermolecular C–H···π interactions. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
14.
S. Franklin T. Balasubramanian V. Padmini N. Sulochana 《Crystal Research and Technology》2008,43(12):1323-1326
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 new compound α‐SrGaBO4 has been synthesized by solid state reaction at high temperatures, and its structure has been solved by direct methods from powder X‐ray diffraction. α‐SrGaBO4 has an orthorhombic system, Pccn space group, with lattice parameters a = 15.3154(7) Å, b = 8.9186(4) Å, c = 5.8130(3) Å, and Z = 8. The structure consists of infinite chains run parallel to the c axis and built up of GaO4 tetrahedral and BO3 triangles. The basic unit of these chains is a six ‐ membered Ga2BO8 ring formed by two GaO4 tetrahedra and one BO3 triangles. The Sr atom is bonded to eight oxygen atoms. The strontium atoms serve to hold the chains together through co‐ordination with oxygen atoms. DTA curve of noncrystalline glassy SrGaBO4 was discussed. The XRD results show no phase transition occurs between ‐173 °C and 127 °C. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
16.
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
17.
An exploration of the cobalt‐OH‐BDC‐bpp system under hydrothermal conditions, has led to the isolation of a novel framework [Co(OH‐BDC)(bpp)0.5(H2O)]n (OH‐BDC = 5‐hydroxyisophthalic acid, bpp = 1,3‐bi(4‐pyridyl)propane). Single‐crystal X‐ray analysis reveals that it crystallizes in the monoclinic space group P21/n. a = 10.235(8) Å, b =17.882(14) Å, c = 14.291(11) Å, β = 92.107(9)°.The cobalt ions are linked into an extended helical chain via OH‐BDC and mono‐coordinated bpp ligands through hydrogen‐bonding interactions. Further these helical chains are united together through the bridging bpp to form a 2D layer and the adjacent chains possess the opposite chirality. (© 2008 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.
Yanyan Yang Lin Xu Liping Jia Guanggang Gao Fengyan Li Xiaoshu Qu Yunfeng Qiu 《Crystal Research and Technology》2007,42(10):1036-1040
A supramolecular compound, [Himi]6[As2Mo18O62]·11H2O ( 1 ) (imi = imidazole), has been synthesized and characterized by single crystal X‐ray analysis, IR spectra, thermal gravimetric analysis, electrochemical and elemental analysis. The crystals are monoclinic, P 2(1)/n, a = 14.9529(8) Å, b = 20.9521(11) Å, c = 25.2464(13) Å, β = 93.8130(10)°, V = 7892.1(7) Å3, Z = 4. X‐ray diffraction indicated that protonated imidazole cation and polyanion were linked together through electrostatic interactions and intermolecular forces (hydrogen bonding). (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
20.
L‐valine (C5H11NO2), an essential amino acid of monoclinic space group P21, Z = 4 and lattice parameters a = 9.688 (2) Å, b = 5.267 (1) Å, c = 11.980 (2) Å and β = 90.75 (1)° and of size: 6.0 mm across and 0.5 mm thick was crystallized in silica gel under suitable pH conditions by reduction of solubility method. Density measurement and single crystal X‐ray diffraction were used to characterize the grown crystals. Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA) and scanning electron microscopic (SEM) studies were made and crystal packing also discussed. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献