Information card for entry 4129435

Structure parameters

• Common name: DPP-C70
• Formula: C94 H24
• Calculated formula: C94 H24
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1C1%11C%12%13c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1C6%14C%12(c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12)C%14(c1ccccc1)CCCC%11%13c1ccccc1.Cc1ccccc1
• 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: 10.506 ± 0.0005 Å
• b: 15.339 ± 0.0007 Å
• c: 15.3994 ± 0.0007 Å
• α: 89.815 ± 0.003°
• β: 72.809 ± 0.003°
• γ: 87.714 ± 0.003°
• Cell volume: 2368.79 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No