Information card for entry 2230153

Structure parameters

• Chemical name: 3,4-Bis(2-pyridyl)-5-(3-pyridyl)-4<i>H</i>-1,2,4-triazole
• Formula: C17 H12 N6
• Calculated formula: C17 H12 N6
• SMILES: n1c(c2nnc(n2c2ncccc2)c2cnccc2)cccc1
• Title of publication: 3,4-Bis(2-pyridyl)-5-(3-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Wu, Jing-Min; Guo, Wei; Li, Cheng-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1189
• a: 5.7621 ± 0.0009 Å
• b: 15.25 ± 0.003 Å
• c: 16.64 ± 0.003 Å
• α: 90°
• β: 105.023 ± 0.005°
• γ: 90°
• Cell volume: 1412.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.112
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes