Information card for entry 2230794

Structure parameters

• Chemical name: 5-Carboxy-2-isopropyl-1<i>H</i>-imidazol-3-ium-4-carboxylate monohydrate
• Formula: C8 H12 N2 O5
• Calculated formula: C8 H12 N2 O5
• SMILES: C(=O)(c1c(C(=O)[O-])[nH]c(C(C)C)[nH+]1)O.O
• Title of publication: 5-Carboxy-2-isopropyl-1<i>H</i>-imidazol-3-ium-4-carboxylate monohydrate
• Authors of publication: Du, Chao-Jun; Shi, Zheng-Hai; Wang, Li-Sheng; Du, Chao-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1837
• a: 7.828 ± 0.002 Å
• b: 14.308 ± 0.004 Å
• c: 8.93 ± 0.002 Å
• α: 90°
• β: 93.59 ± 0.003°
• γ: 90°
• Cell volume: 998.2 ± 0.4 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: 0.0586
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes