Information card for entry 2011143

Structure parameters

• Chemical name: 4-Phenyl-3,5-bis(2-pyridyl)-4H-1,2,4-triazole
• Formula: C18 H13 N5
• Calculated formula: C18 H13 N5
• SMILES: n1ccccc1c1nnc(n1c1ccccc1)c1ncccc1
• Title of publication: 4-Phenyl-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Zhu, Dun-Ru; Xu, Yan; Zhang, Yong; Wang, Tian-Wei; You, Xiao-Zeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 895 - 896
• a: 5.9217 ± 0.0008 Å
• b: 15.3265 ± 0.0015 Å
• c: 15.9824 ± 0.0014 Å
• α: 90°
• β: 95.188 ± 0.01°
• γ: 90°
• Cell volume: 1444.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes