Information card for entry 1505061

Structure parameters

• Formula: C9 H18 N2 O5 S
• Calculated formula: C9 H18 N2 O5 S
• SMILES: C([N+](C)(C)C)CO.S1([O-])(=O)OC(=CC(=O)N=1)C
• Title of publication: Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities.
• Authors of publication: Nockemann, Peter; Thijs, Ben; Driesen, Kris; Janssen, Colin R.; Van Hecke, Kristof; Van Meervelt, Luc; Kossmann, Simone; Kirchner, Barbara; Binnemans, Koen
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 19
• Pages of publication: 5254 - 5263
• a: 7.1338 ± 0.0004 Å
• b: 14.2416 ± 0.0008 Å
• c: 12.8338 ± 0.0006 Å
• α: 90°
• β: 104.758 ± 0.003°
• γ: 90°
• Cell volume: 1260.86 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No