Information card for entry 2016817

Structure parameters

• Chemical name: 2-[4-Phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]nicotinic acid
• Formula: C19 H13 N5 O2
• Calculated formula: C19 H13 N5 O2
• SMILES: n1nc(n(c1c1ncccc1C(=O)O)c1ccccc1)c1ncccc1
• Title of publication: 2-[4-Phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]nicotinic acid: a case of solvent-dependent polymorphism
• Authors of publication: Mazur, Liliana; Koziol, Anna E.; Modzelewska-Banachiewicz, Bozena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o574 - o577
• a: 9.032 ± 0.003 Å
• b: 11.758 ± 0.002 Å
• c: 9.208 ± 0.002 Å
• α: 90°
• β: 117.11 ± 0.02°
• γ: 90°
• Cell volume: 870.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes