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Information card for entry 1567530
Preview
| Coordinates | 1567530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 Cl N |
|---|---|
| Calculated formula | C14 H12 Cl N |
| SMILES | c1ccc2c(c1)ccc(c2)C(CCC#N)Cl |
| Title of publication | Organocopper(ii) complexes: new catalysts for carbon–carbon bond formation via electrochemical atom transfer radical addition (eATRA) |
| Authors of publication | Gonzálvez, Miguel A.; Su, Chuyi; Williams, Craig M.; Bernhardt, Paul V. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 11.6527 ± 0.0006 Å |
| b | 16.617 ± 0.0008 Å |
| c | 5.9865 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1159.18 ± 0.11 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277414 (current) | 2022-08-27 | cif/ Adding structures of 1567526, 1567527, 1567528, 1567529, 1567530, 1567531 via cif-deposit CGI script. |
1567530.cif |
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Users of the data should acknowledge the original authors of the
structural data.