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Information card for entry 4515623
Preview
| Coordinates | 4515623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 Br2 Cl2 O4 |
|---|---|
| Calculated formula | C12 H6 Br2 Cl2 O4 |
| SMILES | Brc1cc(Cl)c(O)c(c1)c1cc(Br)cc(Cl)c1O.O.O |
| 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 | 32.7811 ± 0.0017 Å |
| b | 3.926 ± 0.0002 Å |
| c | 21.7084 ± 0.0012 Å |
| α | 90° |
| β | 91.5018 ± 0.0016° |
| γ | 90° |
| Cell volume | 2792.9 ± 0.3 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1967 |
| Weighted residual factors for all reflections included in the refinement | 0.2011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225767 (current) | 2019-11-10 | cif/ Adding structures of 4515623 via cif-deposit CGI script. |
4515623.cif |
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