Information card for entry 1519906

Structure parameters

• Chemical name: 1,1,3,3-Tetramethylbutylammonium toluene-4-sulphonate
• Formula: C15 H27 N O3 S
• Calculated formula: C15 H27 N O3 S
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])C.C(CC(C)(C)C)(C)(C)[NH3+]
• Title of publication: 1,1,3,3-Tetramethylbutylammonium 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: 571
• a: 6.1332 ± 0.0004 Å
• b: 10.2547 ± 0.0007 Å
• c: 13.7444 ± 0.0006 Å
• α: 98.274 ± 0.003°
• β: 93.85 ± 0.004°
• γ: 94.425 ± 0.003°
• Cell volume: 850.21 ± 0.09 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: 0.0932
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No