Information card for entry 2222731

Structure parameters

• Chemical name: 3-Carboxymethyl-1,3-benzimidazolium-1-acetate monohydrate
• Formula: C11 H12 N2 O5
• Calculated formula: C11 H12 N2 O5
• SMILES: O=C([O-])Cn1c[n+](CC(=O)O)c2c1cccc2.O
• Title of publication: 3-Carboxymethyl-1,3-benzimidazolium-1-acetate monohydrate
• Authors of publication: Miao, Jinling; Nie, Yong; Chen, Hongwei; Li, Jingtao; Wang, Daqi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2005
• a: 16.0731 ± 0.0015 Å
• b: 8.1619 ± 0.0011 Å
• c: 18.8678 ± 0.0017 Å
• α: 90°
• β: 113.368 ± 0.001°
• γ: 90°
• Cell volume: 2272.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes