Information card for entry 2019176

Structure parameters

• Chemical name: 1-Carboxymethyl-3-methyl-1<i>H</i>-imidazol-3-ium chloride 2-(3-methyl-1<i>H</i>-imidazol-3-ium-1-yl)acetate monohydrate
• Formula: C12 H19 Cl N4 O5
• Calculated formula: C12 H19 Cl N4 O5
• SMILES: c1n(cc[n+]1C)CC(=O)[O-].c1n(cc[n+]1C)CC(=O)O.[Cl-].O
• Title of publication: 1-Carboxymethyl-3-methyl-1<i>H</i>-imidazol-3-ium chloride 2-(3-methyl-1<i>H</i>-imidazol-3-ium-1-yl)acetate monohydrate: a crystal stabilized by imidazolium zwitterions
• Authors of publication: Zhang, Heng; Chang, Liangliang; Wang, Na; Xuan, Xiaopeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1173 - 1176
• a: 33.661 ± 0.007 Å
• b: 5.1236 ± 0.0011 Å
• c: 20.232 ± 0.004 Å
• α: 90°
• β: 113.93 ± 0.002°
• γ: 90°
• Cell volume: 3189.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No