Information card for entry 2210711

Structure parameters

• Chemical name: 1-(Carboxymethyl)-1,3-benzimidazol-3-ium-3-acetate
• Formula: C11 H10 N2 O4
• Calculated formula: C11 H10 N2 O4
• SMILES: O=C([O-])C[n+]1cn(c2ccccc12)CC(=O)O
• Title of publication: 1-(Carboxymethyl)-1,3-benzimidazol-3-ium-3-acetate
• Authors of publication: Ding-Ben Chen; Ling Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4686 - o4688
• a: 14.9168 ± 0.0017 Å
• b: 9.8014 ± 0.0011 Å
• c: 14.3344 ± 0.0016 Å
• α: 90°
• β: 102.283 ± 0.001°
• γ: 90°
• Cell volume: 2047.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes