Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517273
Preview
| Coordinates | 4517273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H116 P4 Pd |
|---|---|
| Calculated formula | C64 H116 P4 Pd |
| SMILES | [Pd]([P](C(=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1)[P](C(=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1 |
| Title of publication | Unraveling the High Activity of Ylide-Functionalized Phosphines in Palladium-Catalyzed Amination Reactions: A Comparative Study with CyJohnPhos and PtBu3 |
| Authors of publication | Scharf, Lennart T.; Rodstein, Ilja; Schmidt, Michelle; Scherpf, Thorsten; Gessner, Viktoria H. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 999 |
| a | 11.6891 ± 0.0003 Å |
| b | 12.0707 ± 0.0005 Å |
| c | 23.6505 ± 0.0005 Å |
| α | 80.935 ± 0.002° |
| β | 76.32 ± 0.002° |
| γ | 70.62 ± 0.003° |
| Cell volume | 3047.2 ± 0.17 Å3 |
| Cell temperature | 100.4 ± 0.6 K |
| Ambient diffraction temperature | 100.4 ± 0.6 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517273.cif |
| 246261 | 2019-12-28 | cif/ Adding structures of 4517273 via cif-deposit CGI script. |
4517273.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.