Information card for entry 2235541

Structure parameters

• Chemical name: 4-Methylanilinium 2-carboxyacetate
• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: OC(=O)CC(=O)[O-].[NH3+]c1ccc(cc1)C
• Title of publication: 4-Methylanilinium 2-carboxyacetate
• Authors of publication: Wang, Ying-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1984
• a: 12.7937 ± 0.0019 Å
• b: 9.2742 ± 0.0016 Å
• c: 8.5194 ± 0.0017 Å
• α: 90°
• β: 104.853 ± 0.002°
• γ: 90°
• Cell volume: 977.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes