Information card for entry 2206663

Structure parameters

• Chemical name: 4-(4-ethoxyphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole
• Formula: C20 H17 N5 O
• Calculated formula: C20 H17 N5 O
• SMILES: O(c1ccc(n2c(nnc2c2ncccc2)c2ncccc2)cc1)CC
• Title of publication: 4-(4-Ethoxyphenyl)-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Zhang, Shu-Ping; Liu, Zhao-Di; Yang, Song; Qiu, Xiao-Yang; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3108 - o3109
• a: 8.094 ± 0.005 Å
• b: 9.468 ± 0.006 Å
• c: 13.152 ± 0.008 Å
• α: 104.657 ± 0.009°
• β: 92.706 ± 0.008°
• γ: 115.133 ± 0.008°
• Cell volume: 868.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes