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Information card for entry 7714251
Preview
| Coordinates | 7714251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 F6 N3 O P |
|---|---|
| Calculated formula | C13 H14 F6 N3 O P |
| SMILES | [P](F)(F)(F)(F)(F)[F-].O=C(Nc1[n+](cccc1C)C)c1ncccc1 |
| Title of publication | Electronically flexible PYA ligands for efficient palladium-catalyzed α-arylation of ketones |
| Authors of publication | Reusser, Esaie; Albrecht, Martin |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 21.02657 ± 0.00006 Å |
| b | 14.43623 ± 0.00004 Å |
| c | 21.17731 ± 0.00006 Å |
| α | 90° |
| β | 90.6664 ± 0.0002° |
| γ | 90° |
| Cell volume | 6427.82 ± 0.03 Å3 |
| Cell temperature | 173.01 ± 0.1 K |
| Ambient diffraction temperature | 173.01 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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 |
|---|---|---|---|
| 287024 (current) | 2023-10-19 | cif/ Adding structures of 7714251, 7714252, 7714253, 7714254, 7714255, 7714256, 7714257 via cif-deposit CGI script. |
7714251.cif |
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