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Information card for entry 1546090
Preview
Coordinates | 1546090.cif |
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Original paper (by DOI) | HTML |
Formula | C130 H56 N4 Ni S0 U |
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Calculated formula | C130 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 | 25.0308 ± 0.001 Å |
b | 15.3288 ± 0.0006 Å |
c | 19.941 ± 0.0008 Å |
α | 90° |
β | 93.983 ± 0.001° |
γ | 90° |
Cell volume | 7632.7 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for all reflections | 0.0977 |
Residual factor for significantly intense reflections | 0.0779 |
Weighted residual factors for significantly intense reflections | 0.2194 |
Weighted residual factors for all reflections included in the refinement | 0.229 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.691 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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