Information card for entry 2213588

Structure parameters

• Chemical name: 3-Hydroxypyridinium 1-carboxybenzene-3-carboxylate
• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• SMILES: O=C(O)c1cc(ccc1)C(=O)[O-].Oc1ccc[nH+]c1
• Title of publication: 3-Hydroxypyridinium 1-carboxybenzene-3-carboxylate
• Authors of publication: Cong Liu; Jian-Ge Wang; Li Qu; Di Zhang; Jing-Cai Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2535 - o2536
• a: 10.2943 ± 0.0017 Å
• b: 10.9947 ± 0.0018 Å
• c: 10.4059 ± 0.0017 Å
• α: 90°
• β: 99.963 ± 0.002°
• γ: 90°
• Cell volume: 1160 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes