Information card for entry 2237737

Structure parameters

• Chemical name: 1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium monohydrate
• Formula: C14 H18 N2 O5
• Calculated formula: C14 H18 N2 O5
• SMILES: c12ccccc1[n+](c(CC)n2CC(=O)[O-])CCC(=O)O.O
• Title of publication: 1-(2-Carboxyethyl)-3-(carboxylatomethyl)-2-ethylbenzimidazol-1-ium monohydrate
• Authors of publication: Yao, Hong; Xie, Yong-Qiang; Yao, Xiao-Qiang; Yang, Yun-Xia; Zhang, You-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o546
• a: 8.286 ± 0.007 Å
• b: 9.041 ± 0.008 Å
• c: 10.629 ± 0.009 Å
• α: 69.905 ± 0.007°
• β: 69.096 ± 0.007°
• γ: 79.082 ± 0.008°
• Cell volume: 696.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes