Information card for entry 1501711

Structure parameters

• Formula: C9 H7 F6 N3 O4 S2
• Calculated formula: C9 H7 F6 N3 O4 S2
• SMILES: c1cccc[n+]1CC#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: 8.1408 ± 0.0001 Å
• b: 8.7005 ± 0.0001 Å
• c: 10.582 ± 0.0002 Å
• α: 80.863 ± 0.001°
• β: 76.27 ± 0.001°
• γ: 81.141 ± 0.001°
• Cell volume: 713.551 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No