Information card for entry 2241761

Structure parameters

• Chemical name: 2-Methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate dihydrate
• Formula: C6 H12 N2 O6
• Calculated formula: C6 H12 N2 O6
• SMILES: [O-]C(=O)C(=O)O.O.O.[nH]1c([nH+]cc1)C
• Title of publication: Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium hydrogen oxalate dihydrate
• Authors of publication: Diop, Mouhamadou Birame; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1113 - 1115
• a: 6.7139 ± 0.0007 Å
• b: 9.5116 ± 0.0007 Å
• c: 15.2115 ± 0.0013 Å
• α: 90°
• β: 101.151 ± 0.006°
• γ: 90°
• Cell volume: 953.07 ± 0.15 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 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: 0.1013
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes