Information card for entry 2238177

Structure parameters

• Chemical name: 4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate
• Formula: C16 H13 N O11
• Calculated formula: C16 H13 N O11
• SMILES: O=C([O-])c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O.O=C(O)c1cc[nH+]cc1.O
• Title of publication: 4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate
• Authors of publication: Arman, Hadi D.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1122 - o1123
• a: 9.724 ± 0.002 Å
• b: 10.007 ± 0.002 Å
• c: 10.755 ± 0.002 Å
• α: 99.56 ± 0.01°
• β: 114.667 ± 0.008°
• γ: 110.283 ± 0.009°
• Cell volume: 830.7 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes