Information card for entry 2220659

Structure parameters

• Chemical name: 4-Carboxy-2-methyl-1<i>H</i>-imidazol-3-ium-5-carboxylate monohydrate
• Formula: C6 H8 N2 O5
• Calculated formula: C6 H8 N2 O5
• SMILES: [O-]C(=O)c1[nH+]c([nH]c1C(=O)O)C.O
• Title of publication: 4-Carboxy-2-methyl-1<i>H</i>-imidazol-3-ium-5-carboxylate monohydrate
• Authors of publication: Guo, Yu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o22
• a: 8.491 ± 0.002 Å
• b: 14.28 ± 0.004 Å
• c: 6.5385 ± 0.0017 Å
• α: 90°
• β: 97.386 ± 0.005°
• γ: 90°
• Cell volume: 786.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes