Information card for entry 4106431

Structure parameters

• Common name: Yb@C80Ni(OEP)
• Chemical name: Yb@C80Ni(OEP)
• Formula: C126 H53 N4 Ni S2 Yb
• Calculated formula: C126.224 H53 N4 Ni S2 Yb
• Title of publication: Crystallographic X-ray Analyses of Yb@C2v(3)-C80 Reveal a Feasible Rule That Governs the Location of a Rare Earth Metal inside a Medium-Sized Fullerene
• Authors of publication: Xing Lu; Yongfu Lian; Christine M. Beavers; Naomi Mizorogi; Zdenek Slanina; Shigeru Nagase; Takeshi Akasaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10772 - 10775
• a: 15.506 ± 0.002 Å
• b: 15.969 ± 0.002 Å
• c: 17.94 ± 0.003 Å
• α: 76.616 ± 0.002°
• β: 73.388 ± 0.002°
• γ: 64.727 ± 0.002°
• Cell volume: 3818.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.2704
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No