Information card for entry 2223003

Structure parameters

• Chemical name: 3,5-diphenyl-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C14 H12 N4
• Calculated formula: C14 H12 N4
• SMILES: c1ccccc1c1nnc(c2ccccc2)n1N
• Title of publication: A second orthorhombic polymorph of 3,5-diphenyl-4<i>H</i>-1,2,4-triazol-4-amine
• Authors of publication: Zhang, Ya-Wen; Wang, Jian-Quan; Cheng, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2261
• a: 7.5521 ± 0.0009 Å
• b: 11.2309 ± 0.0014 Å
• c: 28.278 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2398.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes