Information card for entry 2240875

Structure parameters

• Chemical name: 4-Hydroxypyridin-1-ium 3,5dicarboxybenzoate
• Formula: C14 H11 N O7
• Calculated formula: C14 H11 N O7
• SMILES: Oc1cc[nH+]cc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-]
• Title of publication: Crystal structure of 4-hydroxypyridin-1-ium 3,5-dicarboxybenzoate
• Authors of publication: Staun, Selena L.; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 861 - 863
• a: 29.3465 ± 0.001 Å
• b: 12.2113 ± 0.0005 Å
• c: 3.6206 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.47 ± 0.1 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes