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Information card for entry 4515701
Preview
| Coordinates | 4515701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 F6 N2 Ni O4 |
|---|---|
| Calculated formula | C22 H22 F6 N2 Ni O4 |
| 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 | 6.3927 ± 0.0015 Å |
| b | 8.606 ± 0.002 Å |
| c | 10.965 ± 0.002 Å |
| α | 86.398 ± 0.004° |
| β | 79.115 ± 0.005° |
| γ | 86.957 ± 0.005° |
| Cell volume | 590.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4515701.cif |
| 225835 | 2019-11-10 | cif/ Adding structures of 4515701 via cif-deposit CGI script. |
4515701.cif |
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Users of the data should acknowledge the original authors of the
structural data.