Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515618
Preview
| Coordinates | 4515618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H4 Br Cl O2 |
|---|---|
| Calculated formula | C7 H4 Br Cl O2 |
| SMILES | Brc1c(O)c(Cl)c(cc1)C=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 | 7.7896 ± 0.0003 Å |
| b | 13.5178 ± 0.0006 Å |
| c | 15.0171 ± 0.0006 Å |
| α | 90° |
| β | 101.499 ± 0.002° |
| γ | 90° |
| Cell volume | 1549.54 ± 0.11 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225762 (current) | 2019-11-10 | cif/ Adding structures of 4515618 via cif-deposit CGI script. |
4515618.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.