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Information card for entry 4087397
Preview
| Coordinates | 4087397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H30 F3 N2 O2 P S |
|---|---|
| Calculated formula | C21 H30 F3 N2 O2 P S |
| SMILES | S(=O)([O-])(=NP(c1ccccc1C)c1ccccc1C)C(F)(F)F.[NH+](CC)(CC)CC |
| Title of publication | Self-Assembled Organometallic Nickel Complexes as Catalysts for Selective Dimerization of Ethylene into 1-Butene |
| Authors of publication | Boulens, Pierre; Pellier, Emmanuel; Jeanneau, Erwann; Reek, Joost N. H.; Olivier-Bourbigou, Hélène; Breuil, Pierre-Alain R. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 7 |
| Pages of publication | 1139 |
| a | 8.854 ± 0.001 Å |
| b | 14.84 ± 0.002 Å |
| c | 18.005 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2365.7 ± 0.5 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9875 |
| 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 |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4087397.cif |
| 236771 | 2019-11-24 | cif/ Adding structures of 4087397 via cif-deposit CGI script. |
4087397.cif |
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Users of the data should acknowledge the original authors of the
structural data.