Information card for entry 1507142

Structure parameters

• Formula: C17 H26 N2 O3 S
• Calculated formula: C17 H26 N2 O3 S
• SMILES: Cn1c[n+](cc1)CCCCCC.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: 20.253 ± 0.005 Å
• b: 9.527 ± 0.002 Å
• c: 9.677 ± 0.002 Å
• α: 90°
• β: 98.871 ± 0.003°
• γ: 90°
• Cell volume: 1844.8 ± 0.7 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: 0.0575
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No