Information card for entry 7707141

Structure parameters

• Formula: C79 H8 F36
• Calculated formula: C79 H8 F36
• SMILES: FC(F)(F)C12c3c4c5c6c7c3C3(C8=C9C7(c7c%10C6(C6(c5c5c%11c4C1(c1c4C2=C3C2=C8C3(c8c9c7c7c9c%10C6=C6C5(C5=C%10C%11(c1c1c%11c4C2(c2c3c3c8c7c4C9(C6=C5C5(c(c%101)c(c%112)c3c45)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.c1(ccccc1)C
• Title of publication: Trifluoromethyl derivatives of pentagon-fused C₆₀: ¹⁸⁰⁹C₆₀(CF₃)_n (n = 10, 12, 14, 16).
• Authors of publication: Tamm, Nadezhda B.; Markov, Vitaliy Yu; Troyanov, Sergey I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 17
• Pages of publication: 5765 - 5769
• a: 18.161 ± 0.001 Å
• b: 12.38 ± 0.001 Å
• c: 24.609 ± 0.002 Å
• α: 90°
• β: 97.87 ± 0.01°
• γ: 90°
• Cell volume: 5480.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.2691
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.8266 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No