Information card for entry 2239205

Structure parameters

• Chemical name: Glycinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C9 H11 N O8 S
• Calculated formula: C9 H11 N O8 S
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)(=O)[O-].C(=O)(C[NH3+])O
• Title of publication: Glycinium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Thirunavukkarasu, A.; Silambarasan, A.; Kumar, R. Mohan; Umarani, P. R.; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o397
• a: 5.3651 ± 0.0003 Å
• b: 24.7207 ± 0.0015 Å
• c: 8.684 ± 0.0005 Å
• α: 90°
• β: 90.17 ± 0.002°
• γ: 90°
• Cell volume: 1151.75 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes