Information card for entry 2202750

Structure parameters

• Chemical name: 1-butylimidazolium-3-(n-butanesulfonate)
• Formula: C11 H20 N2 O3 S
• Calculated formula: C11 H20 N2 O3 S
• SMILES: S(=O)(=O)([O-])CCCC[n+]1cn(cc1)CCCC
• Title of publication: The zwitterion 1-butylimidazolium-3-(<i>n</i>-butanesulfonate)
• Authors of publication: Pringle, Jennifer M.; Forsyth, Craig. M.; Forsyth, Maria; MacFarlane, Douglas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1759 - o1761
• a: 12.6914 ± 0.0002 Å
• b: 11.7483 ± 0.0002 Å
• c: 17.4988 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2609.11 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes