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Information card for entry 1550034
Preview
| Coordinates | 1550034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33.5 H41 Cl Cu F3 N4 O3 S |
|---|---|
| Calculated formula | C33.5 H41 Cl Cu F3 N4 O3 S |
| SMILES | [Cu]12([n]3ccccc3C=[N]1C13CC4CC(C1)CC(C3)C4)[n]1ccccc1C=[N]2C12CC3CC(C1)CC(C2)C3.ClCCl.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies |
| Authors of publication | Zelenay, Benjamin; Besora, Maria; Monasterio, Zaira; Ventura-Espinosa, David; White, Andrew J. P.; Maseras, Feliu; Díez-González, Silvia |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 22 |
| Pages of publication | 5763 |
| a | 12.3905 ± 0.0003 Å |
| b | 19.0233 ± 0.0005 Å |
| c | 14.481 ± 0.0003 Å |
| α | 90° |
| β | 102.996 ± 0.002° |
| γ | 90° |
| Cell volume | 3325.86 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227957 (current) | 2019-11-17 | cif/ Updating files of 1550033, 1550034, 1550035 Original log message: Adding full bibliography for 1550033--1550035.cif. |
1550034.cif |
| 211474 | 2018-10-17 | cif/ Adding structures of 1550033, 1550034, 1550035 via cif-deposit CGI script. |
1550034.cif |
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Users of the data should acknowledge the original authors of the
structural data.