Information card for entry 7248143

Structure parameters

• Formula: C84 H8 F24 O2.21
• Calculated formula: C84 H8 F24 O2.2067
• 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: 20.2976 ± 0.0007 Å
• b: 18.2848 ± 0.0007 Å
• c: 14.2099 ± 0.0005 Å
• α: 90°
• β: 99.129 ± 0.002°
• γ: 90°
• Cell volume: 5207 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1694
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No