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Information card for entry 4133733
Preview
| Coordinates | 4133733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 F8 N2 Ni |
|---|---|
| Calculated formula | C17 H16 F8 N2 Ni |
| SMILES | [Ni]12(F)([n]3ccccc3C(F)(c3[n]1cccc3)C(C2)(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 | 10.1598 ± 0.0004 Å |
| b | 12.5223 ± 0.0005 Å |
| c | 14.8714 ± 0.0004 Å |
| α | 103.369 ± 0.003° |
| β | 90.992 ± 0.002° |
| γ | 111.482 ± 0.003° |
| Cell volume | 1701.95 ± 0.12 Å3 |
| Cell temperature | 225 ± 2 K |
| Ambient diffraction temperature | 225 ± 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 | 0.0751 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.1772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243743 (current) | 2019-11-27 | cif/ Adding structures of 4133733 via cif-deposit CGI script. |
4133733.cif |
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Users of the data should acknowledge the original authors of the
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