Information card for entry 4133504

Structure parameters

• Common name: Th@C80/NiOEP/2(C6H6)
• Formula: C128 H56 N4 Ni Th
• Calculated formula: C128 H56 N4 Ni Th0.9996
• Title of publication: Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C₁(17418)-C₇₆, U@ C₁(28324)-C₈₀, and Th@ C₁(28324)-C₈₀: Low-Symmetry Cage Selection Directed by a Tetravalent Ion.
• Authors of publication: Cai, Wenting; Abella, Laura; Zhuang, Jiaxin; Zhang, Xingxing; Feng, Lai; Wang, Yaofeng; Morales-Martínez, Roser; Esper, Ronda; Boero, Mauro; Metta-Magaña, Alejandro; Rodríguez-Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luis; Chen, Ning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 51
• Pages of publication: 18039 - 18050
• a: 45.4289 ± 0.0008 Å
• b: 15.0655 ± 0.0003 Å
• c: 25.2663 ± 0.0004 Å
• α: 90°
• β: 120.302 ± 0.001°
• γ: 90°
• Cell volume: 14930 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.2743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No