Information card for entry 4117454

Structure parameters

• Common name: Sc2C2@C80Ad-A
• Formula: C97.8 H17.3 Cl1.65 S1.7 Sc2
• Calculated formula: C97.8 H17.3 Cl1.65 S1.7 Sc1.999
• 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: 11.1437 ± 0.0004 Å
• b: 14.7636 ± 0.0005 Å
• c: 16.2934 ± 0.0005 Å
• α: 88.263 ± 0.001°
• β: 75.834 ± 0.001°
• γ: 74.699 ± 0.001°
• Cell volume: 2505.28 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2675
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No