Information card for entry 4328500

Structure parameters

• Formula: C108 F60
• Calculated formula: C108 F60
• SMILES: FC(F)(F)C(F)(F)[C@@]12c3c4c5c6c7c8c9c5c5c%10c%11c9c9c%12c8c8c%13c7c7c%14c6c6c4c1c1c4c6[C@]%14(c6c%14[C@]7(c%13c7c%13c8[C@]%12(c8c%12[C@]9(c%11c9c%11c%10[C@](c35)(c3c2c2[C@]1(c1c5[C@]4(c6c4c6c%14[C@]7(c7c%13c8c8c%10c%12c9c9c%12c%11c3c3c2c1c1c(c54)c2[C@]6(c7c8c2c([C@]%109C(F)(F)C(F)(F)F)c1[C@]%123C(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)C(F)(F)F)C(F)(F)C(F)(F)F
• Title of publication: Capturing C84 Isomers as Chlorides and Pentafluoroethyl Derivatives: C84Cl22 and C84(C2F5)12
• Authors of publication: Maria A. Lanskikh; Nadezhda B. Tamm; Lev N. Sidorov; Sergey I. Troyanov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2719 - 2721
• a: 13.388 ± 0.001 Å
• b: 23.356 ± 0.002 Å
• c: 13.546 ± 0.001 Å
• α: 90°
• β: 110.329 ± 0.002°
• γ: 90°
• Cell volume: 3971.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2202
• Residual factor for significantly intense reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.905 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No