Information card for entry 1546091

Structure parameters

• Formula: C122 H56 N4 Ni U
• Calculated formula: C122 H56 N4 Ni U0.9994
• 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: 25.102 ± 0.003 Å
• b: 14.9208 ± 0.0019 Å
• c: 38.636 ± 0.005 Å
• α: 90°
• β: 94.044 ± 0.002°
• γ: 90°
• Cell volume: 14435 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1705
• Residual factor for significantly intense reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.3214
• Weighted residual factors for all reflections included in the refinement: 0.3355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No