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Information card for entry 7129624
Preview
| Coordinates | 7129624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H21 I N2 |
|---|---|
| Calculated formula | C23 H21 I N2 |
| SMILES | [I-].n1(c2c([n+](c1C(=C\c1ccccc1)\c1ccccc1)C)cccc2)C |
| Title of publication | Ni(II)-catalyzed C–H hydroarylation of diarylacetylenes with imidazolium salts |
| Authors of publication | Wang, Tianbao; Zheng, Xuesong; Zheng, Qinze; Zhou, Fulin; Wang, Linhua; Gao, Ge |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 16.5543 ± 0.0004 Å |
| b | 8.6038 ± 0.0002 Å |
| c | 14.9273 ± 0.0004 Å |
| α | 90° |
| β | 105.336 ± 0.003° |
| γ | 90° |
| Cell volume | 2050.39 ± 0.09 Å3 |
| Cell temperature | 292.2 ± 0.6 K |
| Ambient diffraction temperature | 292.2 ± 0.6 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1693 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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 |
|---|---|---|---|
| 272255 (current) | 2022-01-27 | cif/ Adding structures of 7129624, 7129625 via cif-deposit CGI script. |
7129624.cif |
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Users of the data should acknowledge the original authors of the
structural data.