Information card for entry 7000967

Structure parameters

• Formula: C86 F40
• Calculated formula: C86 F40
• SMILES: FC(F)(C12c3c4C5(c6c1c1c7c2c2C8(c3c3c9c4c4c5c5C%10(c6c6c1c1c%11c7c7c2c2c8c8C3(c3c9c9c4c4c5C5=C%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9C4(C4C5(c5c%10c1c1c6c7c2c2c8C3(C=4c5c12)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: 18.8048 ± 0.0001 Å
• b: 12.2411 ± 0.0001 Å
• c: 25.8852 ± 0.0002 Å
• α: 90°
• β: 100.986 ± 0.0003°
• γ: 90°
• Cell volume: 5849.35 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.1159
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.95373 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No