Information card for entry 4033281

Structure parameters

• Formula: C29 H32 F6 O7 S2
• Calculated formula: C29 H32 F6 O7 S2
• SMILES: FC(F)(F)S(=O)(=O)O.FC(F)(F)S(=O)(=O)[O-].c1(cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)[C+](c1ccccc1)c1ccccc1
• Title of publication: A stable carbocation generated via 2,5-cyclohexadien-1-one protonation.
• Authors of publication: Fraser, Craig; Young, Rowan D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 9.7072 ± 0.0015 Å
• b: 9.9398 ± 0.0016 Å
• c: 18.474 ± 0.003 Å
• α: 79.874 ± 0.005°
• β: 83.488 ± 0.005°
• γ: 61.399 ± 0.004°
• Cell volume: 1539.7 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No