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Information card for entry 4132347
Preview
| Coordinates | 4132347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 Br N2 Ni |
|---|---|
| Calculated formula | C17 H15 Br N2 Ni |
| SMILES | [Ni]1([n]2c(c3[n]1cccc3)cccc2)(Br)c1c(cccc1)C |
| Title of publication | Ni-Catalyzed Reductive Cyanation of Aryl Halides and Phenol Derivatives via Transnitrilation. |
| Authors of publication | Mills, Leo Reginald; Graham, Joshua; Patel, Purvish; Rousseaux, Sophie A. L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 9.1066 ± 0.0004 Å |
| b | 10.0998 ± 0.0004 Å |
| c | 18.5656 ± 0.0006 Å |
| α | 83.294 ± 0.003° |
| β | 77.888 ± 0.003° |
| γ | 63.691 ± 0.003° |
| Cell volume | 1496.07 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1058 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1537 |
| Weighted residual factors for all reflections included in the refinement | 0.1762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242331 (current) | 2019-11-26 | cif/ Adding structures of 4132347 via cif-deposit CGI script. |
4132347.cif |
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Users of the data should acknowledge the original authors of the
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