Information card for entry 4129434

Structure parameters

• Common name: Compound3^.^2.5 carbon disulfide
• Formula: C79.5 H16 O2 S5
• Calculated formula: C79.5 H16 O2 S5
• Title of publication: Tethered bisadducts of C60 and C70 with addends on a common hexagonal face and a 12-membered hole in the fullerene cage.
• Authors of publication: Cerón, Maira R; Izquierdo, Marta; Aghabali, Amineh; Valdez, Juan A.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Wudl, Fred; Echegoyen, Luis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7502 - 7508
• a: 10.1396 ± 0.0006 Å
• b: 12.5178 ± 0.0008 Å
• c: 18.4844 ± 0.0011 Å
• α: 78.592 ± 0.003°
• β: 88.599 ± 0.003°
• γ: 83.382 ± 0.003°
• Cell volume: 2284.5 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No