Information card for entry 7200610

Structure parameters

• Formula: C8 H12 F4 N2 O3 S
• Calculated formula: C8 H12 F4 N2 O3 S
• SMILES: S(=O)(=O)(C(F)(F)C(F)F)[O-].n1(c[n+](cc1)C)CC
• Title of publication: Catalytic reactions using superacids in new types of ionic liquids
• Authors of publication: Harmer, Mark A.; Junk, Christopher P.; Rostovtsev, Vsevolod V.; Marshall, William J.; Grieco, Liane M.; Vickery, Jemma; Miller, Robert; Work, Stella
• Journal of publication: Green Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 517
• a: 8.77 ± 0.008 Å
• b: 9.766 ± 0.009 Å
• c: 14.282 ± 0.012 Å
• α: 90°
• β: 95.363 ± 0.012°
• γ: 90°
• Cell volume: 1217.9 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No