Information card for entry 1554473

Structure parameters

• Chemical name: 2-(3-methyl-1-phenyl-1H-pyrazol-2-ium-4-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
• Formula: C14 H12 F6 N2 O4 S2
• Calculated formula: C14 H12 F6 N2 O4 S2
• SMILES: C(Cc1cn(c2ccccc2)[nH+]c1C)(=S(=O)([O-])C(F)(F)F)S(=O)(=O)C(F)(F)F
• 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: 8.4088 ± 0.0005 Å
• b: 17.398 ± 0.0011 Å
• c: 12.1982 ± 0.0008 Å
• α: 90°
• β: 101.318 ± 0.001°
• γ: 90°
• Cell volume: 1749.85 ± 0.19 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: 0.0469
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No