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Information card for entry 7714253
Preview
| Coordinates | 7714253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 Cl2 N3 O Pd |
|---|---|
| Calculated formula | C13 H13 Cl2 N3 O Pd |
| SMILES | [Pd]1(Cl)(Cl)N(c2[n+](cccc2C)C)C(=O)c2[n]1cccc2 |
| 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 | 13.80951 ± 0.00016 Å |
| b | 14.64287 ± 0.00017 Å |
| c | 20.4888 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4143.06 ± 0.08 Å3 |
| Cell temperature | 173.01 ± 0.1 K |
| Ambient diffraction temperature | 173.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
7714253.cif |
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Users of the data should acknowledge the original authors of the
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