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Information card for entry 4132908
Preview
| Coordinates | 4132908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 F3 N4 O2 |
|---|---|
| Calculated formula | C16 H15 F3 N4 O2 |
| Title of publication | Copper-Catalyzed Electrochemical C-H Amination of Arenes with Secondary Amines. |
| Authors of publication | Yang, Qi-Liang; Wang, Xiang-Yang; Lu, Jia-Yan; Zhang, Li-Pu; Fang, Ping; Mei, Tian-Sheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 36 |
| Pages of publication | 11487 - 11494 |
| a | 13.695 ± 0.0007 Å |
| b | 7.7192 ± 0.0004 Å |
| c | 15.7441 ± 0.0007 Å |
| α | 90° |
| β | 103.099 ± 0.002° |
| γ | 90° |
| Cell volume | 1621.07 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4132908.cif |
| 242783 | 2019-11-26 | cif/ Adding structures of 4132908 via cif-deposit CGI script. |
4132908.cif |
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Users of the data should acknowledge the original authors of the
structural data.