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Information card for entry 4126762
Preview
| Coordinates | 4126762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound18 |
|---|---|
| Chemical name | Compound18 |
| Formula | C39 H46 N2 Ni O |
| Calculated formula | C39 H46 N2 Ni O |
| SMILES | C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1Oc2c(c3c1cccc3)cccc2 |
| Title of publication | Mechanistic Investigations of the Hydrogenolysis of Diaryl Ethers Catalyzed by Nickel Complexes of N-Heterocyclic Carbene Ligands. |
| Authors of publication | Saper, Noam I.; Hartwig, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 12.06 ± 0.003 Å |
| b | 16.3 ± 0.005 Å |
| c | 34.014 ± 0.009 Å |
| α | 90° |
| β | 94.684 ± 0.006° |
| γ | 90° |
| Cell volume | 6664 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203449 (current) | 2017-11-23 | cif/ Adding structures of 4126762 via cif-deposit CGI script. |
4126762.cif |
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