Information card for entry 2216703

Structure parameters

• Chemical name: 1,7,16,30,36,47-Hexakis(perfluoroisopropyl)- 1,7,16,30,36,47-hexahydro(C~60~‒I~h~)[5,6]fullerene
• Formula: C78 F42
• Calculated formula: C78 F42
• SMILES: C12(c3c4c5c1c1C6(C7=C2c2c8c3c3c9c4C4(C%10c5c5c1c1c6c6c%11c7c2c2c7c8C3(C3c8c9c4c4C9(C=%10c5c5c1c1c6c6c%11c2c2C7(C=3c3c8c4c4c9c5c1c1c6c2c3c41)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• Title of publication: 1,7,16,30,36,47-Hexakis(perfluoroisopropyl)-1,7,16,30,36,47-hexahydro(C~60~‒<i>I~h~</i>)[5,6]fullerene
• Authors of publication: Shustova, Natalia B.; Kuvychko, Igor V.; Boltalina, Olga V.; Strauss, Steven H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4575 - o4575
• a: 13.5877 ± 0.0003 Å
• b: 31.1809 ± 0.0007 Å
• c: 13.724 ± 0.0003 Å
• α: 90°
• β: 106.873 ± 0.001°
• γ: 90°
• Cell volume: 5564.2 ± 0.2 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: 0.1085
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes