Information card for entry 2208735

Structure parameters

• Chemical name: 1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44, 48,58-decahydro(C~60~-I~h~)[5,6]fullerene benzene hemisolvate
• Formula: C73 H3 F30
• Calculated formula: C73 H3 F30
• SMILES: C12(c3c4C5=C1C1(c6c7C2=C2C8(c3c3c9c4C4(C%10C5(c5c1c1c6c6c%11c7C2(C2C7=C8c3c3c8c9c4c4C9(C=%10c5c5c1c1c6c6C%11(C=2C2=C7C3(c3c8c4c4c9c5c1c1c6C2(c3c41)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
• Title of publication: 1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44,48,58-decahydro(C~60~‒<i>I</i>~h~)[5,6]fullerene benzene hemisolvate
• 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: 4
• Pages of publication: o1498 - o1500
• a: 11.029 ± 0.0015 Å
• b: 13.7614 ± 0.0018 Å
• c: 16.443 ± 0.002 Å
• α: 87.785 ± 0.006°
• β: 85.082 ± 0.007°
• γ: 88.85 ± 0.006°
• Cell volume: 2484.2 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.062
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.13
• 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: No