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Information card for entry 1547674
Preview
| Coordinates | 1547674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 Cl O2 P |
|---|---|
| Calculated formula | C26 H16 Cl O2 P |
| SMILES | c12ccccc1C1=C(c3c(cccc3)P31(c1ccccc1Oc1c3cccc1)O2)Cl |
| Title of publication | Planar Polycyclic Oxaphosphoranes Incorporating a Benzophosphole Unit. |
| Authors of publication | Zhao, Xu; Gan, Zhenjie; Hu, Chaopeng; Duan, Zheng; Mathey, François |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 21 |
| Pages of publication | 5814 - 5817 |
| a | 8.2205 ± 0.0003 Å |
| b | 11.1612 ± 0.0007 Å |
| c | 11.4544 ± 0.0006 Å |
| α | 106.106 ± 0.005° |
| β | 97.928 ± 0.004° |
| γ | 93.594 ± 0.004° |
| Cell volume | 994.4 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547674.cif |
| 202862 | 2017-11-07 | cif/ Updating files of 1547674, 1547675, 1547676, 1547677 Original log message: Adding full bibliography for 1547674--1547677.cif. |
1547674.cif |
| 202004 | 2017-10-14 | cif/ Adding structures of 1547674 via cif-deposit CGI script. |
1547674.cif |
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Users of the data should acknowledge the original authors of the
structural data.