Information card for entry 2208556

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-5-(4-methylphenyl)-3-(2-pyridyl)-4H-1,2,4-triazole
• Formula: C20 H15 Cl N4
• Calculated formula: C20 H15 Cl N4
• SMILES: Clc1ccc(n2c(nnc2c2ncccc2)c2ccc(cc2)C)cc1
• Title of publication: 4-(4-Chlorophenyl)-5-(4-methylphenyl)-3-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Zhang, Shu-Ping; Liu, Zhao-Di; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1279 - o1280
• a: 18.905 ± 0.004 Å
• b: 8.4111 ± 0.0016 Å
• c: 11.419 ± 0.002 Å
• α: 90°
• β: 105.276 ± 0.003°
• γ: 90°
• Cell volume: 1751.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes