Information card for entry 4129433

Structure parameters

• Common name: Compound 2^.^ toluene
• Formula: C84 H24
• Calculated formula: C84 H24
• SMILES: C123C45C67C8(c9c1c1c%10c2c2c%11c4c4c6c6c%12c8c8c9c9c1c1c%13c%10c%10c2c2c%11c%11c4c4c6c6c%12c%12c8c8c9c1c1c9c%13c%10c%10c2c2c%11c4c4c6c6c%12c8c1c1c9c%10c2c4c61)C7(CCCC35c1ccccc1)c1ccccc1.c1ccccc1C
• 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: 10.468 ± 0.002 Å
• b: 28.029 ± 0.006 Å
• c: 14.653 ± 0.003 Å
• α: 90°
• β: 93.53 ± 0.03°
• γ: 90°
• Cell volume: 4291.1 ± 1.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No