Information card for entry 1519907

Structure parameters

• Chemical name: 1,1,3,3-Tetramethylbutylammonium aniline-2-sulphonate
• Formula: C14 H26 N2 O3 S
• Calculated formula: C14 H26 N2 O3 S
• SMILES: c1(c(cccc1)S(=O)(=O)[O-])N.C(CC(C)(C)C)(C)(C)[NH3+]
• Title of publication: 1,1,3,3-Tetramethylbutylammonium aniline-2-sulphonate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 575
• a: 9.3 ± 0.002 Å
• b: 11.925 ± 0.003 Å
• c: 15.45 ± 0.004 Å
• α: 76.199 ± 0.019°
• β: 74.813 ± 0.013°
• γ: 89.758 ± 0.017°
• Cell volume: 1602.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3758
• Residual factor for significantly intense reflections: 0.2106
• Weighted residual factors for significantly intense reflections: 0.2966
• Weighted residual factors for all reflections included in the refinement: 0.3708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No