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Information card for entry 4515255
Preview
| Coordinates | 4515255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H31 Cl3 N2 Ni O |
|---|---|
| Calculated formula | C45 H31 Cl3 N2 Ni O |
| Title of publication | Chemodivergent Nickel(0)-Catalyzed Arene C‒F Activation with Alkynes: Unprecedented C‒F/C‒H Double Insertion |
| Authors of publication | Capdevila, Lorena; Meyer, Tjark H.; Roldán-Gómez, Steven; Luis, Josep M.; Ackermann, Lutz; Ribas, Xavi |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 11074 |
| a | 15.6 ± 0.011 Å |
| b | 15.771 ± 0.011 Å |
| c | 16.342 ± 0.01 Å |
| α | 90° |
| β | 99.93 ± 0.03° |
| γ | 90° |
| Cell volume | 3960 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 224253 (current) | 2019-11-08 | cif/ Adding structures of 4515255 via cif-deposit CGI script. |
4515255.cif |
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