Information card for entry 8106455

Structure parameters

• Formula: C17 H19 N O6 S
• Calculated formula: C17 H19 N O6 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)O.[NH+](C)(C)C
• Title of publication: Crystal structure of trimethylammonium 4-((4-carboxyphenyl)sulfonyl)benzoate, C17H19NO6S
• Authors of publication: Hou, Shanshan; Hou, Yimin; Wu, Mingxia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 127 - 128
• a: 20.868 ± 0.003 Å
• b: 11.6189 ± 0.0015 Å
• c: 15.0133 ± 0.0019 Å
• α: 90°
• β: 101.344 ± 0.007°
• γ: 90°
• Cell volume: 3569.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No