Information card for entry 2217280

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-5-(4-nitrophenyl)-3-phenyl-4H-1,2,4-triazole
• Formula: C20 H13 Cl N4 O2
• Calculated formula: C20 H13 Cl N4 O2
• SMILES: Clc1ccc(n2c(nnc2c2ccc(N(=O)=O)cc2)c2ccccc2)cc1
• Title of publication: 4-(4-Chlorophenyl)-5-(4-nitrophenyl)-3-phenyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Jing Hu; Hongguang Song; Guofeng Chen; Guochun Ma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o188 - o188
• a: 11.4042 ± 0.0007 Å
• b: 7.125 ± 0.0004 Å
• c: 43.506 ± 0.003 Å
• α: 90°
• β: 96.789 ± 0.004°
• γ: 90°
• Cell volume: 3510.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes