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Information card for entry 4517536
Preview
| Coordinates | 4517536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H19 Br F3 N2 Ni |
|---|---|
| Calculated formula | C22 H19 Br F3 N2 Ni |
| Title of publication | Dual Catalytic Platform for Enabling sp3 α C‒H Arylation and Alkylation of Benzamides |
| Authors of publication | Rand, Alexander W.; Yin, Hongfei; Xu, Liang; Giacoboni, Jessica; Martin-Montero, Raul; Romano, Ciro; Montgomery, John; Martin, Ruben |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 4671 |
| a | 9.3825 ± 0.0006 Å |
| b | 10.3799 ± 0.0006 Å |
| c | 11.1183 ± 0.0003 Å |
| α | 76.894 ± 0.004° |
| β | 89.918 ± 0.004° |
| γ | 73.255 ± 0.005° |
| Cell volume | 1007.51 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249964 (current) | 2020-04-03 | cif/ Adding structures of 4517536 via cif-deposit CGI script. |
4517536.cif |
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