Information card for entry 7104932

Structure parameters

• Formula: C106 F54
• Calculated formula: C106 F54
• SMILES: FC(F)(F)C12c3c4c5c6c7c8c4c4c1c1c9c2c2C%10(c3c3c5c5c%11c6c6c%12c7c7c%13C8(c4c4c1c1c8c9c9c2C2(c%14c%10c3c3C5(C5C%11(C%10C6(c6c%11C%12(c7c7c%12c%13C4(c1c1C%12(C4C7(c%11c7c%11c6C=%10C6(C=5C5(c3c%14C3(c%10c5c6c%11c5C6C7(C=4C4(c1c8C1C9(C(=C23)C(C=1C=64)(c%105)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)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Cage connectivities of C88 (33) and C92 (82) fullerenes captured as trifluoromethyl derivatives, C88(CF3)18 and C92(CF3)16.
• Authors of publication: Troyanov, Sergey I; Tamm, Nadezhda B
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 6035 - 6037
• a: 23.4504 ± 0.0003 Å
• b: 12.5087 ± 0.0002 Å
• c: 26.3431 ± 0.0003 Å
• α: 90°
• β: 105.686 ± 0.0008°
• γ: 90°
• Cell volume: 7439.56 ± 0.17 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: 0.0726
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No