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Information card for entry 4515616
Preview
| Coordinates | 4515616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 Br Cl O3 |
|---|---|
| Calculated formula | C8 H6 Br Cl O3 |
| SMILES | Brc1c(O)c(Cl)c(cc1)C(=O)OC |
| 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 | 4.1058 ± 0.0004 Å |
| b | 17.9301 ± 0.0019 Å |
| c | 12.4296 ± 0.0015 Å |
| α | 90° |
| β | 93.138 ± 0.004° |
| γ | 90° |
| Cell volume | 913.66 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1801 |
| Weighted residual factors for all reflections included in the refinement | 0.1859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.279 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225760 (current) | 2019-11-10 | cif/ Adding structures of 4515616 via cif-deposit CGI script. |
4515616.cif |
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Users of the data should acknowledge the original authors of the
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