Information card for entry 1554478

Structure parameters

• Chemical name: 2-(1-phenyl-1H-pyrazol-2-ium-2-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
• Formula: C13 H10 F6 N2 O4 S2
• Calculated formula: C13 H10 F6 N2 O4 S2
• SMILES: C(C(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)n1ccc[n+]1c1ccccc1
• Title of publication: Transition metal-free controlled synthesis of bis[(trifluoromethyl)sulfonyl]ethyl-decorated heterocycles
• Authors of publication: Almendros, Pedro; Yanai, Hikaru; Hoshikawa, Shoki; Aragoncillo, Cristina; Lázaro-Milla, Carlos; Toledano-Pinedo, Mireia; Matsumoto, Takashi; Alcaide, Benito
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3163
• a: 14.266 ± 0.002 Å
• b: 6.0883 ± 0.0009 Å
• c: 18.922 ± 0.003 Å
• α: 90°
• β: 94.123 ± 0.002°
• γ: 90°
• Cell volume: 1639.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No