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Information card for entry 4133732
Preview
| Coordinates | 4133732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 F7 N2 Ni |
|---|---|
| Calculated formula | C17 H17 F7 N2 Ni |
| SMILES | [Ni]1([n]2ccccc2C(F)(c2[n]1cccc2)C(C)(C)C)(C(F)(F)F)C(F)(F)F |
| Title of publication | Nickel(II/IV) Manifold Enables Room-Temperature C(sp3)‒H Functionalization |
| Authors of publication | Roberts, Courtney C.; Chong, Eugene; Kampf, Jeff W.; Canty, Allan J.; Ariafard, Alireza; Sanford, Melanie S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 10.0599 ± 0.0003 Å |
| b | 10.1627 ± 0.0003 Å |
| c | 17.7842 ± 0.0004 Å |
| α | 98.804 ± 0.002° |
| β | 99.219 ± 0.002° |
| γ | 91.664 ± 0.002° |
| Cell volume | 1770.87 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1608 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243742 (current) | 2019-11-27 | cif/ Adding structures of 4133732 via cif-deposit CGI script. |
4133732.cif |
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Users of the data should acknowledge the original authors of the
structural data.