Information card for entry 8102497

Structure parameters

• Chemical name: 1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3- acetate hydrate
• Formula: C12 H14 N2 O5
• Calculated formula: C12 H14 N2 O5
• SMILES: c1(C)n(c2c(cccc2)[n+]1CC(=O)O)CC(=O)[O-].O
• Title of publication: Crystal structure of 1-(carboxymethyl)-2-methyl-1,3-benzimidazol-3-ium-3-acetate hydrate, [C10H9N2O2][CH3CO2].·.H2O
• Authors of publication: Ding-Ben Chen; Ling Huang; Hua-Jiang Jiang; Yong-Qiang Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 515
• a: 8.117 ± 0.0014 Å
• b: 8.8478 ± 0.0015 Å
• c: 9.6745 ± 0.0016 Å
• α: 89.02 ± 0.002°
• β: 72.824 ± 0.002°
• γ: 65.766 ± 0.002°
• Cell volume: 600.98 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No