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Information card for entry 1559239
Preview
| Coordinates | 1559239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Cl3 |
|---|---|
| Calculated formula | C15 H11 Cl3 |
| SMILES | ClCC(=C(Cl)Cl)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 | 13.0257 ± 0.0007 Å |
| b | 13.3355 ± 0.0007 Å |
| c | 18.0392 ± 0.0009 Å |
| α | 105.723 ± 0.005° |
| β | 108.005 ± 0.005° |
| γ | 100.048 ± 0.004° |
| Cell volume | 2752 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1175 |
| Residual factor for significantly intense reflections | 0.0986 |
| Weighted residual factors for significantly intense reflections | 0.2926 |
| Weighted residual factors for all reflections included in the refinement | 0.3124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276143 (current) | 2022-06-22 | cif/1 Fixing Z values and formulae |
1559239.cif |
| 256905 | 2020-10-02 | cif/ Adding structures of 1559238, 1559239 via cif-deposit CGI script. |
1559239.cif |
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Users of the data should acknowledge the original authors of the
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