Information card for entry 1505062

Structure parameters

• Formula: C12 H18 N2 O4 S
• Calculated formula: C12 H18 N2 O4 S
• SMILES: O=C1N=S([O-])(=O)c2c1cccc2.OCC[N+](C)(C)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: 25.654 ± 0.003 Å
• b: 10.4439 ± 0.001 Å
• c: 10.2801 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2754.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No