Information card for entry 1546092

Structure parameters

• Formula: C128 H53 N4 Ni S2 U
• Calculated formula: C128 H53 N4 Ni S2 U0.9999
• Title of publication: Single Crystal Structures and Theoretical Calculations of Uranium Endohedral Metallofullerenes (U@C2n, 2n=74, 82) Show Cage Isomer Dependent Oxidation States for U
• Authors of publication: Cai, Wenting; Morales-Martínez, Roser; Zhang, Xingxing; Najera, Daniel; Romero, Elkin; Metta Magana, Alejandro Jose; Rodriguez-Fortea, Antonio; Fortier, Skye; Chen, Ning; Poblet, Josep M.; Echegoyen, Luis
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 17.7846 ± 0.0005 Å
• b: 17.2807 ± 0.0005 Å
• c: 26.6533 ± 0.0007 Å
• α: 90°
• β: 107.376 ± 0.001°
• γ: 90°
• Cell volume: 7817.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2627
• Weighted residual factors for all reflections included in the refinement: 0.2849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No