Information card for entry 2233291

Structure parameters

• Chemical name: 5-Carboxy-1,3-bis(carboxymethyl)-4-imidazolinium-4-carboxylate
• Formula: C9 H8 N2 O8
• Calculated formula: C9 H8 N2 O8
• SMILES: c1n(c(c(C(=O)O)[n+]1CC(=O)O)C(=O)[O-])CC(=O)O
• Title of publication: 5-Carboxy-1,3-bis(carboxymethyl)-4-imidazolinium-4-carboxylate
• Authors of publication: Zhang, You-Ming; Ming, Jian-Jun; Dang, Jian-Peng; Zhang, Wan-Qiang; Wei, Tai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o230
• a: 8.986 ± 0.007 Å
• b: 7.041 ± 0.006 Å
• c: 33.68 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2131 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes