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Information card for entry 4514616
Preview
| Coordinates | 4514616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 N3 O Pd |
|---|---|
| Calculated formula | C23 N3 O Pd |
| SMILES | [Pd]12(c3cccc(c3CC(=O)N2c2cccc3ccc[n]1c23)C)[n]1ccccc1 |
| Title of publication | Orthogonal Selectivity in C‒H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution |
| Authors of publication | Agasti, Soumitra; Mondal, Bhaskar; Achar, Tapas Kumar; Sinha, Soumya Kumar; Sarala Suseelan, Anjana; Szabo, Kalman J.; Schoenebeck, Franziska; Maiti, Debabrata |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9606 |
| a | 9.6348 ± 0.0003 Å |
| b | 10.7198 ± 0.0003 Å |
| c | 11.5837 ± 0.0003 Å |
| α | 105.639 ± 0.002° |
| β | 103.125 ± 0.002° |
| γ | 104.695 ± 0.003° |
| Cell volume | 1056.88 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
| 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 |
|---|---|---|---|
| 256620 (current) | 2020-09-22 | cif/4 Fixing some Z values and formulae |
4514616.cif |
| 219802 | 2019-10-28 | cif/ Adding structures of 4514616 via cif-deposit CGI script. |
4514616.cif |
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Users of the data should acknowledge the original authors of the
structural data.