Information card for entry 2231004

Structure parameters

• Chemical name: 2,4,6-Trimethylanilinium 2-carboxyethanoate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: c1(cc(c(c(c1)C)[NH3+])C)C.C(=O)(CC(=O)[O-])O
• Title of publication: 2,4,6-Trimethylanilinium 2-carboxyethanoate
• Authors of publication: Rong, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1921
• a: 13.732 ± 0.003 Å
• b: 7.8522 ± 0.0016 Å
• c: 23.124 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2493.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes