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Information card for entry 1565718
Preview
Coordinates | 1565718.cif |
---|---|
Structure factors | 1565718.hkl |
Original paper (by DOI) | HTML |
Formula | C38 H28 F6 P2 S2 |
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Calculated formula | C38 H28 F6 P2 S2 |
SMILES | [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=S)([S-])(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)cccc1 |
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 | 8.7782 ± 0.0003 Å |
b | 13.264 ± 0.0005 Å |
c | 15.3166 ± 0.0004 Å |
α | 87.778 ± 0.003° |
β | 88.384 ± 0.003° |
γ | 75.173 ± 0.003° |
Cell volume | 1722.39 ± 0.1 Å3 |
Cell temperature | 172.99 ± 0.1 K |
Ambient diffraction temperature | 172.99 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0485 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.1049 |
Weighted residual factors for all reflections included in the refinement | 0.1114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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. |
1565718.cif 1565718.hkl |
271378 | 2021-12-14 | cif/ hkl/ Adding structures of 1565717, 1565718, 1565719, 1565720 via cif-deposit CGI script. |
1565718.cif 1565718.hkl |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.