Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7714257
Preview
| Coordinates | 7714257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 Cl2 N3 O Pd |
|---|---|
| Calculated formula | C12 H11 Cl2 N3 O Pd |
| SMILES | [Pd]1(Cl)(Cl)[n]2c(C(=O)N1c1[n+](cccc1)C)cccc2 |
| 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 | 10.44149 ± 0.00012 Å |
| b | 11.38265 ± 0.00013 Å |
| c | 11.56249 ± 0.00013 Å |
| α | 90° |
| β | 90.8439 ± 0.001° |
| γ | 90° |
| Cell volume | 1374.07 ± 0.03 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0453 |
| 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. |
7714257.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.