Information card for entry 7109928

Structure parameters

• Chemical name: 2-(2-Isopropylpyridin-1-ium-1-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
• Formula: C12 H13 F6 N O4 S2
• Calculated formula: C12 H13 F6 N O4 S2
• SMILES: c1(cccc[n+]1CC(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
• Title of publication: 2-(Pyridinium-1-yl)-1,1-bis(triflyl)ethanides: structural behaviour and availability as bis(triflyl)ethylating reagents
• Authors of publication: Hikaru Yanai; Yoichi Takahashi; Haruhiko Fukaya; Yasuo Dobashi; Takashi Matsumoto
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10091
• a: 8.5646 ± 0.0008 Å
• b: 12.1042 ± 0.0011 Å
• c: 16.0084 ± 0.0014 Å
• α: 90°
• β: 101.864 ± 0.001°
• γ: 90°
• Cell volume: 1624.1 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No