Information card for entry 4120368

Structure parameters

• Common name: Yb@C2(13)-C84/NiOEP/1.2carbon disulfide/0.8benzene
• Formula: C128 H48.8 N4 Ni S2.4 Yb
• Calculated formula: C125.5 H46.4 N4 Ni S2.2 Yb0.98
• Title of publication: Molecular Structure and Chemical Property of a Divalent Metallofullerene Yb@C2(13)-C84
• Authors of publication: Wenjun Zhang; Mitsuaki Suzuki; Yunpeng Xie; Lipiao Bao; Wenting Cai; Zdenek Slanina; Shigeru Nagase; Ming Xu; Takeshi Akasaka; Xing Lu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12730 - 12735
• a: 25.2813 ± 0.0008 Å
• b: 15.0472 ± 0.0005 Å
• c: 20.108 ± 0.0006 Å
• α: 90°
• β: 96.34 ± 0.002°
• γ: 90°
• Cell volume: 7602.6 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0903
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2306
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No