Information card for entry 1550363

Structure parameters

• Chemical name: 4-Methylanilinium propanedioate
• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: c1(ccc(cc1)[NH3+])C.C(=O)(CC(=O)O)[O-]
• Title of publication: 4-Methylanilinium 2-carboxyacetate
• Authors of publication: Suresh, S.; Pandi, P.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: x181714
• a: 12.996 ± 0.003 Å
• b: 9.2813 ± 0.0019 Å
• c: 8.665 ± 0.002 Å
• α: 90°
• β: 105.503 ± 0.007°
• γ: 90°
• Cell volume: 1007.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes