Information card for entry 4122260

Structure parameters

• Common name: Sc3C2@Ih(7)-C80/Ni(OEP)/1.5(benzene)/1.0(CS2)
• Formula: C128 H53 N4 Ni S2 Sc3
• Calculated formula: C128 H53 N4 Ni S2 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: 26.788 ± 0.003 Å
• b: 16.9531 ± 0.0019 Å
• c: 17.6337 ± 0.0017 Å
• α: 90°
• β: 106.517 ± 0.006°
• γ: 90°
• Cell volume: 7677.7 ± 1.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No