Information card for entry 7000970

Structure parameters

• Formula: C90 F50
• Calculated formula: C90 F50
• SMILES: FC(F)(C12c3c4C5c6c1c1c7c2c2C8(c3c3c9c4C4(C=5C5(c%10c6c6c1c1c%11c7c7c2C2=C8c8c3c3C9(C9=C4c4c5c5c%10c%10c6c1c1c6c%11C7(C7C2(c2c8c8c3C3=C%11c8c8c2C=7C6(c2c1c%10c1c5c(c4C93C(F)(F)C(F)(F)F)C%11(c1c82)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)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: 20.6075 ± 0.0002 Å
• b: 25.2241 ± 0.0002 Å
• c: 26.2805 ± 0.0003 Å
• α: 90°
• β: 106.745 ± 0.0004°
• γ: 90°
• Cell volume: 13081.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No