Information card for entry 4024132

Structure parameters

• Common name: Mesityl-O-S(O)(CF3)=N-SO2CF3 (3g)
• Formula: C11 H11 F6 N O4 S2
• Calculated formula: C11 H11 F6 N O4 S2
• SMILES: S(=O)(=O)(N=S(Oc1c(cc(cc1C)C)C)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: N-(Trifluoromethylsulfonyl)aryloxytrifluoromethylsulfoximines [ArO-SO(CF~3~)=NTf and N-Aryltriflimides Ar-N(Tf)~2~ by Thermal and Photolytic Dediazoniation of [ArN~2~][BF~4~] in [BMIM][Tf~2~N] Ionic Liquid: Exploiting the Ambident Nucleophilic Character of a "Nonnucleophilic" Anion
• Authors of publication: Kenneth K. Laali; Takao Okazaki; Scott D. Bunge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6758 - 6762
• a: 12.407 ± 0.006 Å
• b: 8.095 ± 0.004 Å
• c: 15.533 ± 0.007 Å
• α: 90°
• β: 95.256 ± 0.008°
• γ: 90°
• Cell volume: 1553.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2362
• 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