Information card for entry 7123129

Structure parameters

• Formula: C12 H27 N O3 S
• Calculated formula: C12 H27 N O3 S
• SMILES: C(CCC)[N+](CCCC)(CCCC)S(=O)(=O)[O-]
• Title of publication: Sulfation made simple: A strategy for synthesising sulfated molecules
• Authors of publication: Gill, Daniel; Male, Louise; Jones, Alan Morenc
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.3352 ± 0.0002 Å
• b: 14.3352 ± 0.0002 Å
• c: 12.2455 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2179.29 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No