Information card for entry 2217239

Structure parameters

• Chemical name: 1,3,7,10,14,17,21,28,31,42,52,55-Dodecakis(trifluoromethyl)- 1,3,7,10,14,17,21,28,31,42,52,55-dodecahydro(C~60~—I<i>~h~</i>)[5,6]fullerene
• Formula: C72 F36
• Calculated formula: C72 F36
• SMILES: C12(C3C4(c5c1c1C6(C7=C2C2(C8C=3C3C9(C4=C4C%10(c5c5c1C1(C6=C6c%11c7c2c2C7(C=8C=3C3(c8c9c4c4c9c%10c5c5C1=C1C6(c6c%11c2c2c7c3c3c8c4C4(c9c5C1(C1c6c2c3C4=1)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: 1,3,7,10,14,17,21,28,31,42,52,55-Dodecakis(trifluoromethyl)- 1,3,7,10,14,17,21,28,31,42,52,55-dodecahydro(C~60~‒<i>I~h~</i>)[5,6]fullerene
• Authors of publication: Shustova, Natalia B.; Anderson, Oren P.; Boltalina, Olga V.; Strauss, Steven H.; Kareev, Ivan E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o159 - o159
• a: 12.2475 ± 0.0002 Å
• b: 20.0326 ± 0.0004 Å
• c: 20.3782 ± 0.0004 Å
• α: 90°
• β: 90.288 ± 0.001°
• γ: 90°
• Cell volume: 4999.71 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes