Information card for entry 7248142

Structure parameters

• Formula: C85 H8 F24 O3
• Calculated formula: C78 F24 O3
• Title of publication: Oxidative cage opening in the C₇₀ fullerene facilitated by preceding trifluoromethylation.
• Authors of publication: Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 8038 - 8042
• a: 11.2201 ± 0.0004 Å
• b: 22.3582 ± 0.0008 Å
• c: 21.7383 ± 0.0008 Å
• α: 90°
• β: 101.343 ± 0.0012°
• γ: 90°
• Cell volume: 5346.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1234
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No