Information card for entry 2204150

Structure parameters

• Chemical name: Dicyclohexylaminium 4-hydroxysulfonate monohydrate
• Formula: C18 H31 N O5 S
• Calculated formula: C18 H31 N O5 S
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.S(=O)(=O)([O-])c1ccc(O)cc1.O
• Title of publication: Dicyclohexylaminium 4-hydroxybenzenesulfonate monohydrate
• Authors of publication: Zhi-Min Jin; Mei-Chao Li; Ping Wang; Li Li; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1633 - o1635
• a: 11.1091 ± 0.0004 Å
• b: 11.78 ± 0.0003 Å
• c: 15.9282 ± 0.0005 Å
• α: 90°
• β: 109.563 ± 0.001°
• γ: 90°
• Cell volume: 1964.12 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No