Information card for entry 7115564

Structure parameters

• Common name: C70 bis-anthracene adduct
• Formula: C98 H20
• Calculated formula: C98 H20
• SMILES: C123C4(c5c6c7c1c1c8c9c7c7c6c6c%10c5c5c4c4c%11c3c1c1c3c%12C%13%14C%15(c%16c%17c%12c%12c1c%11c1c%11c%12c%17c%12c%17c%16c%16c%15c%15c(c%14c83)c9c3c7c7c6c6c%10c8c5c(c41)c1c%11c%12c4c%17c5c%16c(c%153)c7c5c6c4c81)C1c3ccccc3C%13c3c1cccc3)C1c3ccccc3C2c2c1cccc2
• Title of publication: High-yield, regiospecific bis-functionalization of C70 using a Diels-Alder reaction in molten anthracene
• Authors of publication: Venkata S. Pavan K. Neti; Maira R. Ceron; A. Duarte-Ruiz; Marilyn M. Olmstead; Alan L. Balch; Luis Echegoyen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10584
• a: 16.8655 ± 0.0008 Å
• b: 16.8655 ± 0.0008 Å
• c: 19.6001 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5575.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No