Information card for entry 2206526

Structure parameters

• Chemical name: 2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-(4- fluorophenyl)ethanone
• Formula: C19 H15 F N6 O S
• Calculated formula: C19 H15 F N6 O S
• SMILES: S(c1n(c(nn1)Cn1ncnc1)c1ccccc1)CC(=O)c1ccc(F)cc1
• Title of publication: 1-(4-Fluorophenyl)-2-{4-phenyl-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl}ethanone
• Authors of publication: Xu, Liang-Zhong; Li, Kai; Liu, Jin-Hong; Zhou, Kai; Li, Wei-Hua; Hou, Bao-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2338 - o2339
• a: 11.838 ± 0.003 Å
• b: 14.976 ± 0.003 Å
• c: 10.611 ± 0.003 Å
• α: 90°
• β: 95.996 ± 0.004°
• γ: 90°
• Cell volume: 1870.9 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes