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Information card for entry 1554601
Preview
Coordinates | 1554601.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C65 H73 Ca I N11 O4 U |
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Calculated formula | C65 H73 Ca I N11 O4 U |
SMILES | c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5ccc(C(C)(C)c6ccc(C=Nc7cc(C)c(C)cc7[N]7=Cc8ccc(C1(C)C)n8[U]47(n23)([n]1ccccc1)(=O)=[O][Ca]([n]1ccccc1)([n]1ccccc1)([O]1CCCC1)([O]1CCCC1)I)[nH]6)[nH]5 |
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 | 17.4073 ± 0.0007 Å |
b | 15.531 ± 0.0004 Å |
c | 33.3439 ± 0.0015 Å |
α | 90° |
β | 114.157 ± 0.005° |
γ | 90° |
Cell volume | 8225.2 ± 0.6 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 7 |
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 | 0.1315 |
Residual factor for significantly intense reflections | 0.1207 |
Weighted residual factors for significantly intense reflections | 0.2758 |
Weighted residual factors for all reflections included in the refinement | 0.2816 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
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/1554601.html
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