Information card for entry 7109935

Structure parameters

• Chemical name: 2-(1-Methyl-1H-imidazol-3-ium-3-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan -1-ide
• Formula: C8 H8 F6 N2 O4 S2
• Calculated formula: C8 H8 F6 N2 O4 S2
• SMILES: c1n(cc[n+]1C)CC(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• 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: 14.813 ± 0.003 Å
• b: 10.59 ± 0.002 Å
• c: 10.069 ± 0.002 Å
• α: 90°
• β: 120.578 ± 0.003°
• γ: 90°
• Cell volume: 1359.9 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No