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Information card for entry 4514845
Preview
| Coordinates | 4514845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H26 Cl2 F6 N2 O4 Pd S4 |
|---|---|
| Calculated formula | C34 H26 Cl2 F6 N2 O4 Pd S4 |
| 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 | 9.0381 ± 0.0009 Å |
| b | 10.3207 ± 0.0012 Å |
| c | 10.3832 ± 0.0011 Å |
| α | 68.768 ± 0.003° |
| β | 89.673 ± 0.005° |
| γ | 88.327 ± 0.003° |
| Cell volume | 902.4 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4514845.cif |
| 220006 | 2019-10-28 | cif/ Adding structures of 4514845 via cif-deposit CGI script. |
4514845.cif |
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Users of the data should acknowledge the original authors of the
structural data.