Information card for entry 1519964

Structure parameters

• Chemical name: Ethanol-2-ammonium toluene-4-sulphonate
• Formula: C9 H15 N O4 S
• Calculated formula: C9 H15 N O4 S
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])C.C(CO)[NH3+]
• Title of publication: Ethanol-2-ammonium toluene-4-sulphonate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 570
• a: 13.73 ± 0.002 Å
• b: 5.8676 ± 0.0006 Å
• c: 15.418 ± 0.002 Å
• α: 90°
• β: 115.604 ± 0.006°
• γ: 90°
• Cell volume: 1120.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1504
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No