Information card for entry 2230482

Structure parameters

• Chemical name: 3-Carboxy-5-(pyridinium-4-yl)benzoate
• Formula: C13 H9 N O4
• Calculated formula: C13 H9 N O4
• SMILES: [nH+]1ccc(c2cc(C(=O)[O-])cc(C(=O)O)c2)cc1
• Title of publication: 3-Carboxy-5-(pyridinium-4-yl)benzoate: a redetermination
• Authors of publication: Li, Shi-Jie; Miao, Dong-Liang; Song, Wen-Dong; Tong, Shao-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1353
• a: 15.5702 ± 0.0013 Å
• b: 37.377 ± 0.003 Å
• c: 7.2016 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4191.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes