Information card for entry 2224219

Structure parameters

• Chemical name: 4-(3-Methylphenyl)-3-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Formula: C20 H16 N4
• Calculated formula: C20 H16 N4
• SMILES: c1(c2ccccc2)nnc(c2ccccn2)n1c1cc(ccc1)C
• Title of publication: 4-(3-Methylphenyl)-3-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Gong, Xiaoning; Wang, Zuoxiang; Liu, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3214
• a: 11.246 ± 0.003 Å
• b: 9.377 ± 0.002 Å
• c: 18.956 ± 0.005 Å
• α: 90°
• β: 124.655 ± 0.016°
• γ: 90°
• Cell volume: 1644.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes