Information card for entry 2208736

Structure parameters

• Chemical name: 1,6,12,15,18,23,25,41,45,57-Decakis(trifluoromethyl)- 1,6,12,15,18,23,25,41,45,57-decahydro(C~60~-I~h~)[5,6]fullerene
• Formula: C70 F30
• Calculated formula: C70 F30
• SMILES: C12(C3=C4C5=C1C1(c6c7c2c2c8C3(c3c9C4(c4c%10C5(c5c1c1c6C6(C%11=C%12C%13=C6C7(c2c2C%13(c6c7C%12(c%12c%13c%14c(c5c%10c5c%14c%10c%14c5c4c9c4c5c3c8c2c6c5c(c7c%12%10)c%144)c1C%11%13C(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: 1,6,12,15,18,23,25,41,45,57-Decakis(trifluoromethyl)-1,6,12,15,18,23,25,41,45,57-decahydro(C~60~‒<i>I</i>~h~)[5,6]fullerene
• Authors of publication: Kareev, Ivan E.; Lebedkin, Sergey F.; Popov, Alexey A.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Boltalina, Olga V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1501 - o1503
• a: 18.0971 ± 0.0011 Å
• b: 16.2516 ± 0.001 Å
• c: 15.3735 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4521.5 ± 0.5 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: 0.077
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes