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Information card for entry 1554605
Preview
| Coordinates | 1554605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86.48 H86.48 Cl3 Mg N15 O2 U Zr |
|---|---|
| Calculated formula | C86.48 H86.48 Cl3 Mg N15 O2 U Zr |
| SMILES | c12ccc3C=[N]4c5cc(C)c(C)cc5N=Cc5[nH]c(cc5)C(C)(C)c5[nH]c(cc5)C=Nc5cc(C)c(C)cc5[N]5=Cc6[n]([U]45([n]13)([n]1ccccc1)(=O)=[O][Zr]1345789%10([cH]%11[cH]1[cH]3[cH]4[cH]5%11)([cH]1[cH]7[cH]8[cH]9[cH]%101)Cl)c(cc6)C2(C)C.n1ccccc1.c1cccc[n]1[Mg](Cl)([n]1ccccc1)(Cl)([n]1ccccc1)[n]1ccccc1.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 | 47.424 ± 0.005 Å |
| b | 14.484 ± 0.005 Å |
| c | 30.602 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 127.576 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 16659 ± 7 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1889 |
| Residual factor for significantly intense reflections | 0.0965 |
| Weighted residual factors for significantly intense reflections | 0.166 |
| Weighted residual factors for all reflections included in the refinement | 0.2032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237415 (current) | 2019-11-24 | cif/ Adding structures of 1554601, 1554602, 1554603, 1554604, 1554605, 1554606, 1554607, 1554608, 1554609 via cif-deposit CGI script. |
1554605.cif |
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