Information card for entry 4117456

Structure parameters

• Common name: Sc2C2@C80Ad-C
• Formula: C98.5 H18 Cl2 S Sc2
• Calculated formula: C98.5 H18 Cl2 S Sc2
• Title of publication: Chemical Understanding of Carbide Cluster Metallofullerenes: A Case Study on Sc2C2@C2v(5)-C80 with Complete X-ray Crystallographic Characterizations
• Authors of publication: Hiroki Kurihara; Xing Lu; Yuko Iiduka; Hidefumi Nikawa; Naomi Mizorogi; Zdenek Slanina; Takahiro Tsuchiya; Shigeru Nagase; Takeshi Akasaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3139 - 3144
• a: 11.1166 ± 0.0001 Å
• b: 21.7692 ± 0.0003 Å
• c: 21.0084 ± 0.0003 Å
• α: 90°
• β: 99.822 ± 0.001°
• γ: 90°
• Cell volume: 5009.5 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No