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Information card for entry 4515612
Preview
| Coordinates | 4515612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H3 Br Cl I O |
|---|---|
| Calculated formula | C6 H3 Br Cl I O |
| SMILES | Ic1cc(Br)c(O)c(Cl)c1 |
| Title of publication | Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications |
| Authors of publication | Xiong, Xiaodong; Yeung, Ying-Yeung |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 4033 |
| a | 7.2559 ± 0.0013 Å |
| b | 4.5474 ± 0.0008 Å |
| c | 13.321 ± 0.002 Å |
| α | 90° |
| β | 100.781 ± 0.005° |
| γ | 90° |
| Cell volume | 431.77 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0702 |
| Weighted residual factors for significantly intense reflections | 0.2329 |
| Weighted residual factors for all reflections included in the refinement | 0.2358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225756 (current) | 2019-11-10 | cif/ Adding structures of 4515612 via cif-deposit CGI script. |
4515612.cif |
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Users of the data should acknowledge the original authors of the
structural data.