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Information card for entry 1559238
Preview
| Coordinates | 1559238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Br2 F |
|---|---|
| Calculated formula | C15 H11 Br2 F |
| SMILES | BrC/C(=C(\Br)F)c1ccc(c2ccccc2)cc1 |
| Title of publication | Aluminum‒Catalyzed Tunable Halodefluorination of Trifluoromethyl- and Difluoroalkyl-Substituted Olefins |
| Authors of publication | Liu, Zhong; Tu, Xian-Shuang; Guo, Le-Tao; Wang, Xiao-Chen |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 8.7495 ± 0.0005 Å |
| b | 9.7201 ± 0.0005 Å |
| c | 9.7633 ± 0.0007 Å |
| α | 93.858 ± 0.005° |
| β | 114.425 ± 0.007° |
| γ | 109.404 ± 0.005° |
| Cell volume | 692.53 ± 0.09 Å3 |
| Cell temperature | 294.15 K |
| Ambient diffraction temperature | 294.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256905 (current) | 2020-10-02 | cif/ Adding structures of 1559238, 1559239 via cif-deposit CGI script. |
1559238.cif |
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Users of the data should acknowledge the original authors of the
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