Information card for entry 2229016

Structure parameters

• Chemical name: 3-(4-Carboxy-5-carboxylato-1<i>H</i>-imidazol-2-yl)pyridin-1-ium monohydrate
• Formula: C10 H9 N3 O5
• Calculated formula: C10 H9 N3 O5
• SMILES: O=C(O)c1nc([nH]c1C(=O)[O-])c1c[nH+]ccc1.O
• Title of publication: 3-(4-Carboxy-5-carboxylato-1<i>H</i>-imidazol-2-yl)pyridin-1-ium monohydrate
• Authors of publication: Liu, Guang-Jun; Zhao, Guang-Wang; Li, Li; Gao, Hong-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o488
• a: 3.7342 ± 0.0018 Å
• b: 16.354 ± 0.008 Å
• c: 16.634 ± 0.008 Å
• α: 90°
• β: 97.019 ± 0.01°
• γ: 90°
• Cell volume: 1008.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes