Information card for entry 4106068

Structure parameters

• Common name: Sc2S@Cs(6)-C82.Ni(OEP).2benzene
• Formula: C130 H56 N4 Ni S Sc2
• Calculated formula: C130 H56 N4 Ni S Sc2
• Title of publication: The Shape of the Sc2(μ2-S) Unit Trapped in C82: Crystallographic, Computational, and Electrochemical Studies of the Isomers, Sc2(μ2-S)@Cs(6)-C82 and Sc2(μ2-S)@C3v(8)-C82
• Authors of publication: Brandon Q. Mercado; Ning Chen; Antonio Rodríguez-Fortea; Mary A. Mackey; Steven Stevenson; Luis Echegoyen; Josep M. Poblet; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6752 - 6760
• a: 14.942 ± 0.0005 Å
• b: 19.918 ± 0.0008 Å
• c: 25.3474 ± 0.0009 Å
• α: 85.831 ± 0.002°
• β: 89.63 ± 0.002°
• γ: 88.845 ± 0.002°
• Cell volume: 7522.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No