Information card for entry 1501713

Structure parameters

• Formula: C12 H13 F6 N3 O4 S2
• Calculated formula: C12 H13 F6 N3 O4 S2
• SMILES: c1ccc(c[n+]1CCCC#N)C.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F
• Title of publication: Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.
• Authors of publication: Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 26
• Pages of publication: 8424 - 8438
• a: 11.5159 ± 0.0006 Å
• b: 12.2778 ± 0.0006 Å
• c: 12.5068 ± 0.0006 Å
• α: 90°
• β: 96.726 ± 0.002°
• γ: 90°
• Cell volume: 1756.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No