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Information card for entry 4131601
Preview
| Coordinates | 4131601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 O2 Pd |
|---|---|
| Calculated formula | C12 H13 N3 O2 Pd |
| SMILES | [Pd]1(N(OC)C(=O)c2c1cccc2)([N]#CC)[N]#CC |
| 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 | 10.0503 ± 0.0008 Å |
| b | 8.7166 ± 0.0005 Å |
| c | 15.0873 ± 0.0009 Å |
| α | 90° |
| β | 91.12 ± 0.003° |
| γ | 90° |
| Cell volume | 1321.46 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0158 |
| Residual factor for significantly intense reflections | 0.0156 |
| Weighted residual factors for significantly intense reflections | 0.0387 |
| Weighted residual factors for all reflections included in the refinement | 0.0387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241779 (current) | 2019-11-25 | cif/ Adding structures of 4131601 via cif-deposit CGI script. |
4131601.cif |
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