Information card for entry 2219239

Structure parameters

• Chemical name: Bis(carboxymethyl)ammonium 4-toluenesulfonate
• Formula: C11 H15 N O7 S
• Calculated formula: C11 H15 N O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O=C(O)C[NH2+]CC(=O)O
• Title of publication: Bis(carboxymethyl)ammonium 4-toluenesulfonate
• Authors of publication: Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1798
• a: 9.9291 ± 0.0002 Å
• b: 10.3636 ± 0.0002 Å
• c: 25.8862 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2663.72 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes