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Information card for entry 4130957
Preview
| Coordinates | 4130957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 N S |
|---|---|
| Calculated formula | C22 H15 N S |
| SMILES | c12ccccc1Sc1ccccc1N2c1cccc2ccccc12 |
| Title of publication | Organocatalyzed Atom Transfer Radical Polymerization Using N-Aryl Phenoxazines as Photoredox Catalysts. |
| Authors of publication | Pearson, Ryan M.; Lim, Chern-Hooi; McCarthy, Blaine G.; Musgrave, Charles B.; Miyake, Garret M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 35 |
| Pages of publication | 11399 - 11407 |
| a | 14.79 ± 0.005 Å |
| b | 6.904 ± 0.002 Å |
| c | 17.265 ± 0.006 Å |
| α | 90° |
| β | 113.094 ± 0.015° |
| γ | 90° |
| Cell volume | 1621.7 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130957.cif |
| 241284 | 2019-11-25 | cif/ Adding structures of 4130957 via cif-deposit CGI script. |
4130957.cif |
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Users of the data should acknowledge the original authors of the
structural data.