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Information card for entry 4131600
Preview
| Coordinates | 4131600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H56 N4 O8 Pd4 |
|---|---|
| Calculated formula | C48 H56 N4 O8 Pd4 |
| Title of publication | Mechanistic Basis for Efficient, Site-Selective, Aerobic Catalytic Turnover in Pd-Catalyzed C-H Imidoylation of Heterocycle-Containing Molecules. |
| Authors of publication | Tereniak, Stephen J.; Stahl, Shannon S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 41 |
| Pages of publication | 14533 - 14541 |
| a | 10.628 ± 0.003 Å |
| b | 11.741 ± 0.0017 Å |
| c | 19.964 ± 0.003 Å |
| α | 103.971 ± 0.005° |
| β | 99.063 ± 0.007° |
| γ | 92.649 ± 0.011° |
| Cell volume | 2378.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.91 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.0199 |
| Weighted residual factors for significantly intense reflections | 0.0536 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241778 (current) | 2019-11-25 | cif/ Adding structures of 4131600 via cif-deposit CGI script. |
4131600.cif |
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Users of the data should acknowledge the original authors of the
structural data.