Information card for entry 1549605

Structure parameters

• Common name: Diisopropylammonium benzenesulfonate
• Chemical name: Diisopropylammonium bis(propan-2-yl)azanium
• Formula: C12 H21 N O3 S
• Calculated formula: C12 H21 N O3 S
• SMILES: S(=O)(=O)([O-])c1ccccc1.[NH2+](C(C)C)C(C)C
• Title of publication: Diisopropylammonium benzenesulfonate
• Authors of publication: Seye, Dame; Diop, Cheikh Abdoul Khadir; Diop, Libasse; Geiger, David K.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180876
• a: 11.737 ± 0.0013 Å
• b: 8.8719 ± 0.0008 Å
• c: 14.3722 ± 0.0016 Å
• α: 90°
• β: 106.616 ± 0.003°
• γ: 90°
• Cell volume: 1434.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes