Information card for entry 7000971

Structure parameters

• Formula: C86 F40
• Calculated formula: C86 F40
• SMILES: FC(F)(C12c3c4C5(c6c1c1c7c2c2C8(c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8C3(c3c9c9c4c4c5c5c%12C%13(c%14c%15c%16C%17(c%18c%19C%15(c%15c%13c(c%105)c6c1c%15c%19c%11c7c%18c2c%17c8C1(c%16c2c%14c%12c4c9c2c31)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis and molecular structure of pentafluoroethyl derivatives of C70: C70(C2F5)8 and C70(C2F5)10
• Authors of publication: Tamm, Nadezhda B.; Ioffe, Ilya N.; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2740 - 2745
• a: 18.4739 ± 0.0001 Å
• b: 25.5003 ± 0.0001 Å
• c: 12.3008 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5794.78 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No