Information card for entry 2229287

Structure parameters

• Chemical name: 1-(4-Carboxyphenyl)-1<i>H</i>-imidazol-3-ium chloride dihydrate
• Formula: C10 H13 Cl N2 O4
• Calculated formula: C10 H13 Cl N2 O4
• SMILES: [Cl-].O.n1(c2ccc(C(=O)O)cc2)c[nH+]cc1.O
• Title of publication: 1-(4-Carboxyphenyl)-1<i>H</i>-imidazol-3-ium chloride dihydrate
• Authors of publication: Yu, Zhi-Peng; Geng, Wen-Qian; Kong, Lin; Zhou, Hong-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o452
• a: 7.427 ± 0.005 Å
• b: 17.708 ± 0.005 Å
• c: 18.748 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2465.7 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes