Information card for entry 7109934

Structure parameters

• Chemical name: 2-(2-Oxazol-3-ium-3-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
• Formula: C7 H5 F6 N O5 S2
• Calculated formula: C7 H5 F6 N O5 S2
• SMILES: c1[n+](cco1)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: 33.764 ± 0.003 Å
• b: 8.8317 ± 0.0007 Å
• c: 20.2876 ± 0.0015 Å
• α: 90°
• β: 126.427 ± 0.001°
• γ: 90°
• Cell volume: 4867.6 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No