Information card for entry 2008517

Structure parameters

• Chemical name: 4-(p-Methoxyphenyl)-3,5-bis(2-pyridyl)-4H-1,2,4-triazole
• Formula: C19 H15 N5 O
• Calculated formula: C19 H15 N5 O
• SMILES: O(c1ccc(n2c(nnc2c2ncccc2)c2ncccc2)cc1)C
• Title of publication: 4-(<i>p</i>-Methoxyphenyl)-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Hoong-Kun Fun; Kandasamy Chinnakali; Sichang Shao; Dunru Zhu; Xiao Zeng You
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 770 - 772
• a: 11.5436 ± 0.0004 Å
• b: 18.282 ± 0.0006 Å
• c: 8.2935 ± 0.0003 Å
• α: 90°
• β: 107.141 ± 0.001°
• γ: 90°
• Cell volume: 1672.52 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.074
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No