Information card for entry 2216559

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-3-phenyl-5-(4-pyridyl)-4H-1,2,4-triazole
• Formula: C19 H13 Cl N4
• Calculated formula: C19 H13 Cl N4
• SMILES: Clc1ccc(n2c(nnc2c2ccccc2)c2ccncc2)cc1
• Title of publication: 4-(4-Chlorophenyl)-3-phenyl-5-(4-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Jing Hu; Guochun Ma; Guofeng Chen; Wenqin Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4671 - o4671
• a: 5.6436 ± 0.0008 Å
• b: 16.73 ± 0.002 Å
• c: 16.239 ± 0.002 Å
• α: 90°
• β: 95.193 ± 0.007°
• γ: 90°
• Cell volume: 1527 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes