Information card for entry 2218411

Structure parameters

• Chemical name: Piperidinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C12 H19 N O7 S
• Calculated formula: C12 H19 N O7 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)O.[NH2+]1CCCCC1.O
• Title of publication: Piperidinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Authors of publication: Li, Zhenhuan; Cheng, Bowen; Kunmei, Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1085
• a: 6.8895 ± 0.0014 Å
• b: 13.202 ± 0.003 Å
• c: 16.255 ± 0.003 Å
• α: 90°
• β: 93.739 ± 0.003°
• γ: 90°
• Cell volume: 1475.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes