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Information card for entry 1540586
Preview
| Coordinates | 1540586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H7 F3 I N |
|---|---|
| Calculated formula | C11 H7 F3 I N |
| SMILES | Ic1ccc(n2c(ccc2)C(F)(F)F)cc1 |
| Title of publication | Redox-ligand sustains controlled generation of CF3radicals by well-defined copper complex |
| Authors of publication | Jacquet, Jérémy; Blanchard, Sébastien; Derat, Etienne; Desage-El Murr, Marine; Fensterbank, Louis |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 2030 |
| a | 7.7762 ± 0.0003 Å |
| b | 19.2554 ± 0.0008 Å |
| c | 7.6287 ± 0.0003 Å |
| α | 90° |
| β | 98.728 ± 0.002° |
| γ | 90° |
| Cell volume | 1129.05 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540586.cif |
| 177726 | 2016-03-05 | cif/ Updating files of 1540586 Original log message: Adding full bibliography for 1540586.cif. |
1540586.cif |
| 170704 | 2015-12-04 | cif/ Adding structures of 1540586 via cif-deposit CGI script. |
1540586.cif |
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Users of the data should acknowledge the original authors of the
structural data.