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Information card for entry 4515702
Preview
| Coordinates | 4515702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H28 N2 Ni O8 |
|---|---|
| Calculated formula | C24 H28 N2 Ni O8 |
| SMILES | C1(=CC(C)=[O][Ni]2([n]3cc(ccc3)C(=O)OC)(O1)([n]1cc(ccc1)C(=O)OC)[O]=C(C=C(C)O2)C)C |
| Title of publication | Nickel-Catalyzed Regioselective 1,4-Hydroboration of N-Heteroarenes |
| Authors of publication | Tamang, Sem Raj; Singh, Arpita; Unruh, Daniel K.; Findlater, Michael |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 6186 |
| a | 6.736 ± 0.003 Å |
| b | 8.129 ± 0.003 Å |
| c | 11.969 ± 0.005 Å |
| α | 101.952 ± 0.014° |
| β | 99.095 ± 0.008° |
| γ | 99.806 ± 0.009° |
| Cell volume | 619 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515702.cif |
| 225836 | 2019-11-10 | cif/ Adding structures of 4515702 via cif-deposit CGI script. |
4515702.cif |
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Users of the data should acknowledge the original authors of the
structural data.