Information card for entry 4102963

Structure parameters

• Common name: Sc2O@Cs(6)-C82.Ni[OEP].1.4(toluene).0.6(benzene)
• Formula: C131.4 H58.8 N4 Ni O Sc2
• Calculated formula: C129.55 H55.8 N4 Ni O Sc1.75
• Title of publication: Sc2(μ2-O) Trapped in a Fullerene Cage: The Isolation and Structural Characterization of Sc2(μ2-O)@Cs(6)-C82 and the Relevance of the Thermal and Entropic Effects in Fullerene Isomer Selection
• Authors of publication: Brandon Q. Mercado; Melissa A. Stuart; Mary A. Mackey; Jane E. Pickens; Bridget S. Confait; Steven Stevenson; Michael L. Easterling; Ramón Valencia; Antonio Rodríguez-Fortea; Josep M. Poblet; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12098 - 12105
• a: 25.3421 ± 0.0006 Å
• b: 14.7875 ± 0.0004 Å
• c: 20.3492 ± 0.0005 Å
• α: 90°
• β: 96.447 ± 0.002°
• γ: 90°
• Cell volume: 7577.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No