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Information card for entry 1565717
Preview
| Coordinates | 1565717.cif |
|---|---|
| Structure factors | 1565717.hkl |
| Original paper (by DOI) | HTML |
| Formula | C36 H30 P2 S2 |
|---|---|
| Calculated formula | C36 H30 P2 S2 |
| SMILES | P(=S)([S-])(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Covalency between the uranyl ion and dithiophosphinate by sulfur <i>K</i>-edge X-ray absorption spectroscopy and density functional theory |
| Authors of publication | Zhang, Yusheng; Duan, Wuhua; Wang, Qiang; Zheng, Lei; Wang, Jianchen; Chen, Jing; Sun, Taoxiang |
| Journal of publication | Journal of Synchrotron Radiation |
| Year of publication | 2022 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 11 - 20 |
| a | 14.5406 ± 0.0012 Å |
| b | 13.2405 ± 0.0007 Å |
| c | 17.1497 ± 0.0012 Å |
| α | 90° |
| β | 108.962 ± 0.008° |
| γ | 90° |
| Cell volume | 3122.6 ± 0.4 Å3 |
| Cell temperature | 172.99 ± 0.1 K |
| Ambient diffraction temperature | 172.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1177 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272819 (current) | 2022-02-06 | cif/ Updating files of 1565717, 1565718, 1565719, 1565720 Original log message: Adding full bibliography for 1565717--1565720.cif. |
1565717.cif 1565717.hkl |
| 271378 | 2021-12-14 | cif/ hkl/ Adding structures of 1565717, 1565718, 1565719, 1565720 via cif-deposit CGI script. |
1565717.cif 1565717.hkl |
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Users of the data should acknowledge the original authors of the
structural data.