Information card for entry 2235243

Structure parameters

• Chemical name: Dimethylammonium 3-carboxybenzoate
• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: C(=O)(c1cc(ccc1)C(=O)[O-])[O-].C(=O)(c1cc(ccc1)C(=O)O)O.C[NH2+]C.C[NH2+]C
• Title of publication: Dimethylammonium 3-carboxybenzoate
• Authors of publication: Siddiqui, Tausif; Koteswara Rao, Vandavasi; Zeller, Matthias; Lovelace-Cameron, Sherri R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1778
• a: 8.439 ± 0.005 Å
• b: 10.133 ± 0.008 Å
• c: 12.304 ± 0.009 Å
• α: 91.858 ± 0.014°
• β: 94.599 ± 0.017°
• γ: 90.009 ± 0.014°
• Cell volume: 1048.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes