Information card for entry 8106815

Structure parameters

• Formula: C14 H10 N4 O2
• Calculated formula: C14 H10 N4 O2
• SMILES: n1c([nH]nc1c1cnccc1)c1ccc(C(=O)O)cc1
• Title of publication: Crystal structure of 4-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzoic acid, C14H10N4O2
• Authors of publication: Zhao, Yan; Zhang, Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 169 - 170
• a: 11.75 ± 0.018 Å
• b: 8.194 ± 0.013 Å
• c: 12.91 ± 0.02 Å
• α: 90°
• β: 102.306 ± 0.019°
• γ: 90°
• Cell volume: 1214 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No