Information card for entry 2215681

Structure parameters

• Chemical name: 1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)- 1,4,7,11,18,21,24,31,35,39,51,58,61,64- tetradecahydro(C~70~-D~5h~)[5,6]fullerene p-xylene trisolvate
• Formula: C108 H30 F42
• Calculated formula: C108 H30 F42
• SMILES: FC(C12c3c4C5(C1=C1C6=C7C8(C9=C%10c%11c(C19C(F)(F)F)c5c1C5(c4c4c9c3C3(C%12=C2C6(c2c%12c6c%12c3c9c3c9c4c5c4C5(c1c%11c1c%11C%10(c%10c8c8C7(c2c2c6C6(c%12c3C3(c9c4C4(c(c51)c1c%11c%10c5c8C2(C(F)(F)F)c2c6c3c4c1c52)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)(F)F.Cc1ccc(cc1)C.Cc1ccc(cc1)C.Cc1ccc(cc1)C
• Title of publication: 1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-1,4,7,11,18,21,24,31,35,39,51,58,61,64-tetradecahydro(C~70~‒<i>D</i>~5<i>h~</i>)[5,6]fullerene <i>p</i>-xylene trisolvate
• Authors of publication: Shustova, Natalia B.; Peryshkov, Dimitry V.; Kareev, Ivan E.; 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: o3928 - o3929
• a: 25.4423 ± 0.0016 Å
• b: 14.1495 ± 0.0007 Å
• c: 22.6519 ± 0.0011 Å
• α: 90°
• β: 107.07 ± 0.005°
• γ: 90°
• Cell volume: 7795.4 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes