Information card for entry 2003952

Structure parameters

• Chemical name: dicyclohexylammonium hydrogen 2-sulfobenzoate dihydrate
• Formula: C19 H33 N O7 S
• Calculated formula: C19 H33 N O7 S
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.S(=O)(=O)(c1c(C(=O)O)cccc1)[O-].O.O
• Title of publication: Dicyclohexylammonium 2-Carboxybenzenesulfonate Dihydrate
• Authors of publication: Ng, S. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1853 - 1855
• a: 14.14 ± 0.006 Å
• b: 9.586 ± 0.003 Å
• c: 16.118 ± 0.007 Å
• α: 90°
• β: 94.48 ± 0.02°
• γ: 90°
• Cell volume: 2178.1 ± 1.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 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: 0.1205
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1509
• Weighted residual factors for significantly intense reflections: 0.1188
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No