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Information card for entry 1554602
Preview
Coordinates | 1554602.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C77 H77 N15 O2 Rb U |
---|---|
Calculated formula | C77 H77 N15 O2 Rb U |
SMILES | Cc1c(cc2c(N=Cc3[nH]c(cc3)C(C)(c3ccc(C=Nc4cc(C)c(C)cc4[N]4=Cc5ccc6n5[U]54(n4c(ccc4C=[N]25)C6(C)C)([n]2ccccc2)(=O)=O)[nH]3)C)c1)C.[Rb+].c1ccccn1.c1ccccn1.c1ccccn1.c1cccnc1.c1ncccc1.c1ccccn1 |
Title of publication | Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study |
Authors of publication | Zegke, Markus; Zhang, Xiaobin; Pidchenko, Ivan; Hlina, Johann A.; Lord, Rianne M.; Purkis, Jamie; Nichol, Gary S.; Magnani, Nicola; Schreckenbach, Georg; Vitova, Tonya; Love, Jason B.; Arnold, Polly L. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
Journal volume | 10 |
Journal issue | 42 |
Pages of publication | 9740 |
a | 13.6821 ± 0.0002 Å |
b | 21.8875 ± 0.0003 Å |
c | 24.244 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7260.28 ± 0.17 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170.15 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0281 |
Residual factor for significantly intense reflections | 0.0247 |
Weighted residual factors for significantly intense reflections | 0.0527 |
Weighted residual factors for all reflections included in the refinement | 0.0538 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1554602.html
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Users of the data should acknowledge the original authors of the
structural data.