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Information card for entry 7055694
Preview
| Coordinates | 7055694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 Cl2 O P |
|---|---|
| Calculated formula | C20 H17 Cl2 O P |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)[C@@H](Cl)[C@H](Cl)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)[C@H](Cl)[C@@H](Cl)c1ccccc1 |
| Title of publication | Organoselenium-catalyzed vicinal dichlorination of unsaturated phosphonates |
| Authors of publication | Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7866 |
| a | 5.65192 ± 0.00016 Å |
| b | 18.5698 ± 0.0006 Å |
| c | 19.0554 ± 0.0005 Å |
| α | 90° |
| β | 95.338 ± 0.003° |
| γ | 90° |
| Cell volume | 1991.29 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0751 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.2532 |
| Weighted residual factors for all reflections included in the refinement | 0.2604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055694.cif |
| 186454 | 2016-09-10 | cif/ Updating files of 7055693, 7055694 Original log message: Adding full bibliography for 7055693--7055694.cif. |
7055694.cif |
| 184550 | 2016-07-20 | cif/ Adding structures of 7055693, 7055694 via cif-deposit CGI script. |
7055694.cif |
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Users of the data should acknowledge the original authors of the
structural data.