Information card for entry 2203684

Structure parameters

• Chemical name: 4-(3,4-Dimethylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
• Formula: C20 H17 N5
• Calculated formula: C20 H17 N5
• SMILES: n1(c(nnc1c1ncccc1)c1ncccc1)c1cc(c(cc1)C)C
• Title of publication: 4-(3,4-Dimethylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
• Authors of publication: Shao, Si-Chang; Liu, Hui-Jun; Zhang, Shu-Ping; Yang, Song; Hao, Fu-Ying; Li, Cheng-Peng; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o722 - o723
• a: 10.006 ± 0.003 Å
• b: 10.318 ± 0.003 Å
• c: 10.371 ± 0.003 Å
• α: 82.63 ± 0.005°
• β: 62.925 ± 0.005°
• γ: 63.291 ± 0.005°
• Cell volume: 847.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No