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Information card for entry 4517583
Preview
| Coordinates | 4517583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 N2 O2 S |
|---|---|
| Calculated formula | C16 H18 N2 O2 S |
| SMILES | S(=O)(=O)(N/N=C(C)/c1ccc(C)cc1)c1ccc(cc1)C |
| Title of publication | Influence of Carbene and Phosphine Ligands on the Catalytic Activity of Gold Complexes in the Hydroamination and Hydrohydrazination of Alkynes |
| Authors of publication | Yazdani, Sima; Junor, Glen P.; Peltier, Jesse L.; Gembicky, Milan; Jazzar, Rodolphe; Grotjahn, Douglas B.; Bertrand, Guy |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 5190 |
| a | 5.2585 ± 0.0018 Å |
| b | 15.779 ± 0.003 Å |
| c | 18.526 ± 0.004 Å |
| α | 90° |
| β | 95.843 ± 0.014° |
| γ | 90° |
| Cell volume | 1529.2 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517583.cif |
| 250886 | 2020-04-17 | cif/ Adding structures of 4517583 via cif-deposit CGI script. |
4517583.cif |
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Users of the data should acknowledge the original authors of the
structural data.