Information card for entry 8105408

Structure parameters

• Formula: C17 H12 N6
• Calculated formula: C17 H12 N6
• Title of publication: Crystal structure of 2-(5-(pyridin-3-yl)-4-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)pyridine, C17H12N6
• Authors of publication: Sun, Hongtao; Wu, Hao; Zhang, Lili
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1161 - 1162
• a: 5.8617 ± 0.0014 Å
• b: 15.845 ± 0.004 Å
• c: 15.326 ± 0.004 Å
• α: 90°
• β: 92.65 ± 0.005°
• γ: 90°
• Cell volume: 1421.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0799
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No