Information card for entry 2214869

Structure parameters

• Chemical name: 1,6,11,16,18,24,27,36-Octakis(trifluoromethyl)-1,6,11,16,18,24,27,36- octahydro(C~60~-I~h~)[5,6]fullerene deuterochloroform solvate
• Formula: C69 Cl3 D F24
• Calculated formula: C69 Cl3 D F24
• SMILES: C12(c3c4C5=C1C1(C6=C7C2=C2C8(c3c3c9c4C4(C%10C5(c5c1c1c6c6C%11(C7=C2C2(c7c8c3c3c8c9c4c4C9(C=%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41)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([2H])(Cl)(Cl)Cl
• Title of publication: 1,6,11,16,18,24,27,36-Octakis(trifluoromethyl)-1,6,11,16,18,24,27,36-octahydro(C~60~‒<i>I~h~</i>)[5,6]fullerene deuterochloroform solvate
• 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: 8
• Pages of publication: o3398 - o3398
• a: 14.5346 ± 0.0006 Å
• b: 15.5805 ± 0.0007 Å
• c: 20.1746 ± 0.0009 Å
• α: 90°
• β: 99.821 ± 0.002°
• γ: 90°
• Cell volume: 4501.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.104
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.15
• 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