Information card for entry 2215629

Structure parameters

• Chemical name: 1,4,10,19,25,41,55,60,67,69-Decakis(trifluoromethyl)- 1,4,10,19,25,41,55,60,67,69-decahydro(C~70~-D~5h~)[5,6]fullerene
• Formula: C80 F30
• Calculated formula: C80 F30
• SMILES: C12(c3c4C5(c6c1c1C7=C2C2(c8c3c3c9c4c4c5c5C%10(c6c6c1c1c%11C7(c7c2c2c8c8c3c3c9c9c%12C%13(C%14c%15c%16C%17(c%18c%19C%20(c%16c(C6(c1c%20c1c%11c7c6c(c7c%18c%11C(C=%14%17)(c%12c3c%11c8c7c26)C(F)(F)F)c%191)C(F)(F)F)c%10c%15c5c%13c49)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: 1,4,10,19,25,41,55,60,67,69-Decakis(trifluoromethyl)-1,4,10,19,25,41,55,60,67,69-decahydro(C~70~-<i>D</i>~5<i>h~</i>)[5,6]fullerene
• Authors of publication: Shustova, Natalia B.; Peryshkov, Dimitry V.; Boltalina, Olga V.; Strauss, Steven H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4073 - o4073
• a: 16.0658 ± 0.0003 Å
• b: 17.2662 ± 0.0004 Å
• c: 18.2153 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5052.84 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes