Information card for entry 2221991

Structure parameters

• Chemical name: 3-(4-Pyridyl)benzoic acid
• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• SMILES: O=C(O)c1cc(c2ccncc2)ccc1
• Title of publication: 3-(4-Pyridyl)benzoic acid
• Authors of publication: Xing, Jianxin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1239
• a: 13.839 ± 0.003 Å
• b: 7.013 ± 0.007 Å
• c: 19.469 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1890 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes