Information card for entry 4122259

Structure parameters

• Common name: Sc3C2@C80(C7H7)l1.5CS2
• Formula: C90.5 H7 S3 Sc3
• Calculated formula: C90.5 H7 S3 Sc3
• Title of publication: Regioselective Benzyl Radical Addition to an Open-Shell Cluster Metallofullerene. Crystallographic Studies of Cocrystallized Sc3C2@Ih-C80 and Its Singly Bonded Derivative.
• Authors of publication: Fang, Hongyun; Cong, Hailin; Suzuki, Mitsuaki; Bao, Lipiao; Yu, Bing; Xie, Yunpeng; Mizorogi, Naomi; Olmstead, Marilyn M.; Balch, Alan L.; Nagase, Shigeru; Akasaka, Takeshi; Lu, Xing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 29
• Pages of publication: 10534 - 10540
• a: 11.053 ± 0.002 Å
• b: 18.656 ± 0.004 Å
• c: 22.247 ± 0.004 Å
• α: 90°
• β: 96.86 ± 0.03°
• γ: 90°
• Cell volume: 4554.6 ± 1.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2424
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No