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Information card for entry 4515617
Preview
| Coordinates | 4515617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 F2 O Se |
|---|---|
| Calculated formula | C12 H8 F2 O Se |
| SMILES | Oc1c([Se]c2ccccc2)cc(c(c1)F)F |
| 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 | 5.6425 ± 0.0005 Å |
| b | 9.1159 ± 0.0008 Å |
| c | 11.1839 ± 0.001 Å |
| α | 106.666 ± 0.002° |
| β | 102.943 ± 0.002° |
| γ | 93.95 ± 0.002° |
| Cell volume | 531.61 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0861 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225761 (current) | 2019-11-10 | cif/ Adding structures of 4515617 via cif-deposit CGI script. |
4515617.cif |
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Users of the data should acknowledge the original authors of the
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