Information card for entry 2208059

Structure parameters

• Chemical name: 1,4,10,19,25,32,41,49,54,60,66,69-dodecakis(trifluoromethyl)- 1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C~70~-D~5h(6)~)[5,6]fullerene benzene 2.5-solvate
• Formula: C97 H15 F36
• Calculated formula: C97 H15 F36
• SMILES: c12C3=C4C5(c6c7c8c5c5C3(c3c9c1c1C%10(c%11c%12c%13c%14c%15c%11C%11(c(c9%10)c9c3c5c3c8C5(c8c7c7c%10c6c6C4(c2c2C4(c6c6c%10c%10C7(c7C=8C8(c%16c5c3c9c%11c%16C%15(C(F)(F)F)c3c%14c5c9c(c6c4c(C%12(c12)C(F)(F)F)c%139)c%10C5(C=7C8=3)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.c1ccccc1
• Title of publication: 1,4,10,19,25,32,41,49,54,60,66,69-Dodecakis(trifluoromethyl)-1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C~70~-<i>D</i>~5<i>h~(6)</i>)[5,6]fullerene benzene 2.5-solvate
• 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: o617 - o619
• a: 12.3839 ± 0.0017 Å
• b: 12.7864 ± 0.0018 Å
• c: 22.274 ± 0.003 Å
• α: 89.374 ± 0.002°
• β: 82.468 ± 0.002°
• γ: 70.221 ± 0.002°
• Cell volume: 3288.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes