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Information card for entry 1565675
Preview
| Coordinates | 1565675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 Cu N4 |
|---|---|
| Calculated formula | C22 H22 Cu N4 |
| SMILES | [Cu]123[N]4=C(C=C(N1c1c([N]3=C(C=C(N2c2c4cccc2)C)C)cccc1)C)C |
| Title of publication | Copper-catalyzed oxidative dehydrogenative functionalization of alkanes to allylic esters |
| Authors of publication | Mondal, Rakesh; Chakraborty, Gargi; van Vliet, Kaj M.; van Leest, Nicolaas P.; de Bruin, Bas; Paul, Nanda D. |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2020 |
| Journal volume | 500 |
| Pages of publication | 119190 |
| a | 14.32 ± 0.004 Å |
| b | 16.428 ± 0.004 Å |
| c | 16.311 ± 0.004 Å |
| α | 90° |
| β | 100.123 ± 0.007° |
| γ | 90° |
| Cell volume | 3777.4 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.68 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271350 (current) | 2021-12-13 | cif/ Adding structures of 1565675 via cif-deposit CGI script. |
1565675.cif |
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Users of the data should acknowledge the original authors of the
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