Information card for entry 4121831

Structure parameters

• Common name: 4(Sc2@C66)/1.42(C8H10)/1.00(CS2)/0.58(C6H14)
• Formula: C279.84 H22.32 S2 Sc8
• Calculated formula: C279.84 H22.32 S2 Sc8
• Title of publication: Sc2@C66 Revisited: An Endohedral Fullerene with Scandium Ions Nestled within Two Unsaturated Linear Triquinanes.
• Authors of publication: Yamada, Michio; Kurihara, Hiroki; Suzuki, Mitsuaki; Guo, Jing Dong; Waelchli, Markus; Olmstead, Marilyn M.; Balch, Alan L.; Nagase, Shigeru; Maeda, Yutaka; Hasegawa, Tadashi; Lu, Xing; Akasaka, Takeshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 21
• Pages of publication: 7611 - 7614
• a: 18.864 ± 0.003 Å
• b: 17.514 ± 0.003 Å
• c: 20.244 ± 0.003 Å
• α: 90°
• β: 99.656 ± 0.002°
• γ: 90°
• Cell volume: 6593.5 ± 1.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No