Information card for entry 2233152

Structure parameters

• Common name: 3-Methylanilinium hydrogen phthalate
• Chemical name: 3-methylanilinium 2-carboxybenzoate
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: [NH3+]c1cc(ccc1)C.O=C([O-])c1c(cccc1)C(=O)O
• Title of publication: 3-Methylanilinium hydrogen phthalate
• Authors of publication: Liu, Ming-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o228
• a: 7.9325 ± 0.0016 Å
• b: 17.931 ± 0.004 Å
• c: 19.575 ± 0.004 Å
• α: 90°
• β: 93.37 ± 0.03°
• γ: 90°
• Cell volume: 2779.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes