Information card for entry 7102282

Structure parameters

• Formula: C72 F36
• Calculated formula: C72 F35.982
• SMILES: FC(F)(F)C12c3c4c5c6c7c8c9C%10(c%11c%12c9c(c1c1C9(c%13c%14c%15c%16c%17c%18C%19(c%20c%21c%22c(c%23c6C8(C6=C%10C8(C%10=C6C%23(C(F)(F)F)c%22c6c(c%16c(c%16c%15c(c%11C8%16C(F)(F)F)c%13c%121)C%106C(F)(F)F)c%18%21)C(F)(F)F)C(F)(F)F)c5c%20C4(C(F)(F)F)C1(C%19=C(C9=C21)C%14%17C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)c37)C(F)(F)F
• Title of publication: New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14.
• Authors of publication: Omelyanyuk, Nadezhda A; Goryunkov, Alexey A; Tamm, Nadezhda B; Avdoshenko, Stanislav M; Ioffe, Ilya N; Sidorov, Lev N; Kemnitz, Erhard; Troyanov, Sergey I
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 45
• Pages of publication: 4794 - 4796
• a: 17.2319 ± 0.0005 Å
• b: 16.5102 ± 0.0003 Å
• c: 17.688 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5032.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No