Information card for entry 4105215

Structure parameters

• Common name: 1,2-diallyl-C60
• Formula: C66 H10
• Calculated formula: C66 H10
• SMILES: C12(C3(c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c%10c6c6c%11c%12c%10c(c27)c8c3c%12c4c%11c9c5c16)CC=C)CC=C
• Title of publication: Regioselective Unsymmetrical Tetraallylation of C60 through Palladium Catalysis
• Authors of publication: Masakazu Nambo; Atsushi Wakamiya; Shigehiro Yamaguchi; Kenichiro Itami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15112 - 15113
• a: 16.505 ± 0.005 Å
• b: 10.134 ± 0.003 Å
• c: 20.035 ± 0.006 Å
• α: 90°
• β: 109.164 ± 0.004°
• γ: 90°
• Cell volume: 3165.4 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.344
• Weighted residual factors for all reflections included in the refinement: 0.363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No