Information card for entry 1507141

Structure parameters

• Formula: C16 H22 N2 O3 S
• Calculated formula: C16 H22 N2 O3 S
• SMILES: Cn1c[n+](cc1)C1CCCC1.Cc1ccc(cc1)S(=O)(=O)[O-]
• Title of publication: Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics.
• Authors of publication: Mandai, Toshihiko; Masu, Hyuma; Imanari, Mamoru; Nishikawa, Keiko
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 7
• Pages of publication: 2059 - 2064
• a: 9.2972 ± 0.0004 Å
• b: 19.6705 ± 0.0009 Å
• c: 9.3164 ± 0.0004 Å
• α: 90°
• β: 108.688 ± 0.001°
• γ: 90°
• Cell volume: 1613.96 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0465
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No