Information card for entry 4033280

Structure parameters

• Formula: C60 H45 B Cl2 F24 O
• Calculated formula: C60 H45 B Cl2 F24 O
• SMILES: ClCCl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Oc1c(cc([C+](c2ccccc2)c2ccccc2)cc1C(C)(C)C)C(C)(C)C
• 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: 13.181 ± 0.003 Å
• b: 13.877 ± 0.003 Å
• c: 16.365 ± 0.004 Å
• α: 101.985 ± 0.007°
• β: 96.122 ± 0.007°
• γ: 90.289 ± 0.008°
• Cell volume: 2910.3 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.1388
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9414
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No