Information card for entry 4105214

Structure parameters

• Common name: tetraallyl-C60
• Formula: C72 H20
• Calculated formula: C72 H20
• SMILES: C12(C3=C4C5(C6(c7c8C4(c4c1c1c9c2c2c%10c3c5c3c5c6c6c7c7c%11c8c4c4c1c1c8c9c9c2c2c%10c3c3c5c5c6c6c7c7c%11c4c1c1c4c8c9c8c2c3c2c5c6c(c4c82)c71)CC=C)CC=C)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: 9.98 ± 0.0004 Å
• b: 21.6272 ± 0.0007 Å
• c: 17.1 ± 0.0007 Å
• α: 90°
• β: 90.7161 ± 0.0013°
• γ: 90°
• Cell volume: 3690.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1915
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.23
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No