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Information card for entry 1544314
Preview
| Coordinates | 1544314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | BzPPh(O)-DTE |
|---|---|
| Formula | C26 H23 O P S2 |
| Calculated formula | C26 H23 O P S2 |
| SMILES | s1c(C)cc(c1C)C1=C([P](=O)(c2c1cccc2)c1ccccc1)c1c(sc(c1)C)C |
| Title of publication | Photochromic benzo[b]phosphole oxide with excellent thermal irreversibility and fatigue resistance in the thin film solid state via direct attachment of dithienyl units to the weakly aromatic heterocycle |
| Authors of publication | Wu, Nathan Man-Wai; Wong, Hok-Lai; Yam, Vivian Wing-Wah |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1309 |
| a | 8.4616 ± 0.0004 Å |
| b | 11.5086 ± 0.0005 Å |
| c | 12.4957 ± 0.0006 Å |
| α | 83.427 ± 0.001° |
| β | 77.321 ± 0.001° |
| γ | 83.71 ± 0.001° |
| Cell volume | 1174.89 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0557 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1544314.cif |
| 191511 | 2017-02-04 | cif/ Updating files of 1544314 Original log message: Adding full bibliography for 1544314.cif. |
1544314.cif |
| 187414 | 2016-10-19 | cif/ Adding structures of 1544314 via cif-deposit CGI script. |
1544314.cif |
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Users of the data should acknowledge the original authors of the
structural data.