Information card for entry 2200389

Structure parameters

• Chemical name: Tetrabutylammonium sulfate
• Formula: C16 H37 N O4 S
• Calculated formula: C16 H37 N O4 S
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)[O-]
• Title of publication: Anion‒anion dimerization in tetrabutylammonium hydrogensulfate
• Authors of publication: Light, Mark E.; Gale, Philip A.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o705 - o706
• a: 21.7299 ± 0.0004 Å
• b: 21.3998 ± 0.0004 Å
• c: 17.088 ± 0.0004 Å
• α: 90°
• β: 91.318 ± 0.003°
• γ: 90°
• Cell volume: 7944.1 ± 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: 0.1357
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes