Information card for entry 2208060

Structure parameters

• Chemical name: 1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(C~70~-D~5h(6)~)[5,6]fullerene benzene disolvate
• Formula: C94 H12 F36
• Calculated formula: C94 H12 F36
• SMILES: C12(C3=C4C5(c6c1c1C7=C2C2(c8c3c3C9(C4=C4C5=C5C%10(c6c6c1c1c%11C7(c7c2c2c8c8c3c3c9c9C4(c4c5c5c%10c%10C6(c1c1c6c%11c7c7c2C2(c8c8c3c3c9c4c4c5c5c%10C1(c1c6c7c2c2C8(c3c4C5(c12)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.c1ccccc1.c1ccccc1
• Title of publication: 1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(<i>C</i>~70~-<i>D</i>~5<i>h~(6)</i>)[5,6]fullerene benzene disolvate
• Authors of publication: Kareev, Ivan E.; Lebedkin, Sergey F.; 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: 2
• Pages of publication: o620 - o622
• a: 19.092 ± 0.004 Å
• b: 12.556 ± 0.003 Å
• c: 27.39 ± 0.006 Å
• α: 90°
• β: 101.249 ± 0.004°
• γ: 90°
• Cell volume: 6440 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1481
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes