Information card for entry 2222055

Structure parameters

• Chemical name: (±)-3-Carboxy-2-(imidazol-3-ium-1-yl)propanoate
• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: [O-]C(=O)C(n1cc[nH+]c1)CC(=O)O
• Title of publication: (±)-3-Carboxy-2-(imidazol-3-ium-1-yl)propanoate
• Authors of publication: Reeb, Sarah A.; Shields, Marlesa C.; Wheeler, Kraig A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1424
• a: 7.6328 ± 0.0007 Å
• b: 7.4701 ± 0.0007 Å
• c: 13.7616 ± 0.0012 Å
• α: 90°
• β: 96.752 ± 0.001°
• γ: 90°
• Cell volume: 779.21 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes