Information card for entry 2207841

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-N-phenyl-5-(1H-1,2,4-triazol-1-yl)thiazol-2-amine
• Formula: C17 H12 Cl N5 S
• Calculated formula: C17 H12 Cl N5 S
• SMILES: s1c(n2ncnc2)c(nc1Nc1ccccc1)c1ccc(Cl)cc1
• Title of publication: 4-(4-Chlorophenyl)-<i>N</i>-phenyl-5-(1<i>H</i>-1,2,4-triazol-1-yl)thiazol-2-amine
• Authors of publication: Shao, Ling; Zhou, Xin; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o91 - o93
• a: 9.5139 ± 0.0018 Å
• b: 13.681 ± 0.003 Å
• c: 12.439 ± 0.003 Å
• α: 90°
• β: 98.828 ± 0.003°
• γ: 90°
• Cell volume: 1599.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes