Information card for entry 1501710

Structure parameters

• Formula: C11 H11 F6 N3 O4 S2
• Calculated formula: C11 H11 F6 N3 O4 S2
• SMILES: c1cccc[n+]1CCCC#N.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: 11.2891 ± 0.0002 Å
• b: 12.2491 ± 0.0002 Å
• c: 12.4087 ± 0.0002 Å
• α: 90°
• β: 97.027 ± 0.001°
• γ: 90°
• Cell volume: 1703 ± 0.05 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: 0.0293
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No