Information card for entry 1511948

Structure parameters

• Chemical name: C60(CH2SiMe2Hex)2(PhCCCO2Et)
• Formula: C151.5 H52 O2 S5 Si2
• Calculated formula: C152.5 H52 O2 S5 Si2
• Title of publication: Regioselective [2 + 2] Cycloaddition of a Fullerene Dimer with an Alkyne Triggered by Thermolysis of an Interfullerene C‒C Bond
• Authors of publication: Xiao, Zuo; Matsuo, Yutaka; Maruyama, Masashi; Nakamura, Eiichi
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2176
• a: 9.962 Å
• b: 18.792 Å
• c: 25.713 Å
• α: 108.23°
• β: 94.9°
• γ: 91.61°
• Cell volume: 4547.66 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1829
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.3182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No