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Information card for entry 4514844
Preview
| Coordinates | 4514844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H30 F6 N2 O4 Pd S4 |
|---|---|
| Calculated formula | C38 H30 F6 N2 O4 Pd S4 |
| SMILES | C(C(=O)O[Pd]([n]1c2ccccc2sc1SCC/C=C/c1ccccc1)([n]1c2ccccc2sc1SCC/C=C/c1ccccc1)OC(=O)C(F)(F)F)(F)(F)F |
| Title of publication | Synthetic and Mechanistic Studies of a Versatile Heteroaryl Thioether Directing Group for Pd(II) Catalysis |
| Authors of publication | Romine, Andrew M.; Yang, Kin S.; Karunananda, Malkanthi K.; Chen, Jason S.; Engle, Keary M. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 7626 |
| a | 15.336 ± 0.001 Å |
| b | 10.1947 ± 0.0007 Å |
| c | 24.0955 ± 0.0013 Å |
| α | 90° |
| β | 98.408 ± 0.002° |
| γ | 90° |
| Cell volume | 3726.7 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.361 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4514844.cif |
| 220005 | 2019-10-28 | cif/ Adding structures of 4514844 via cif-deposit CGI script. |
4514844.cif |
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Users of the data should acknowledge the original authors of the
structural data.