Information card for entry 4108307

Structure parameters

• Common name: Sc4O2@C80.NiOEP.2benzene
• Formula: C128 H56 N4 Ni O2 Sc4
• Calculated formula: C128.32 H56 N4 Ni O2 Sc4
• Title of publication: A Distorted Tetrahedral Metal Oxide Cluster inside an Icosahedral Carbon Cage. Synthesis, Isolation, and Structural Characterization of Sc4(μ3-O)2@Ih-C80
• Authors of publication: Steven Stevenson; Mary A. Mackey; Melissa A. Stuart; J. Paige Phillips; Michael L. Easterling; Christopher J. Chancellor; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11844 - 11845
• a: 25.2074 ± 0.0012 Å
• b: 15.1047 ± 0.0007 Å
• c: 19.778 ± 0.0009 Å
• α: 90°
• β: 95.174 ± 0.003°
• γ: 90°
• Cell volume: 7499.8 ± 0.6 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: 0.14
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.3233
• Weighted residual factors for all reflections included in the refinement: 0.3435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No