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Information card for entry 7042834
Preview
| Coordinates | 7042834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H112 Br2 N52 O34 U |
|---|---|
| Calculated formula | C108 H112 Br2 N52 O34 U |
| Title of publication | Temperature-induced Reversible Single-Crystal-to-Single-Crystal Isomerisation of Uranyl Polyrotaxane: An Exquisite Case of Coordination Variability of Uranyl Center |
| Authors of publication | Xie, Zhen-ni; Mei, Lei; Wu, Qunyan; Hu, Kong-qiu; Xia, Liang-Shu; Chai, Zhifang; Shi, Weiqun |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 12.7846 ± 0.0005 Å |
| b | 14.7915 ± 0.0006 Å |
| c | 17.0792 ± 0.0007 Å |
| α | 91.261 ± 0.002° |
| β | 97.291 ± 0.002° |
| γ | 93.699 ± 0.002° |
| Cell volume | 3195.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1614 |
| Weighted residual factors for all reflections included in the refinement | 0.1683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195887 (current) | 2017-05-02 | cif/ Adding structures of 7042834, 7042835, 7042836, 7042837, 7042838 via cif-deposit CGI script. |
7042834.cif |
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Users of the data should acknowledge the original authors of the
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