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Information card for entry 4032170
Preview
| Coordinates | 4032170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H27 F6 N2 P |
|---|---|
| Calculated formula | C19 H27 F6 N2 P |
| SMILES | c1(c(C(C)C)cccc1C(C)C)n1cc[n+](c1)C1CCC1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Readily Accessible Unsymmetrical Unsaturated 2,6-Diisopropylphenyl N-Heterocyclic Carbene Ligands. Applications in Enantioselective Catalysis. |
| Authors of publication | Tarrieu, Robert; Dumas, Adrien; Thongpaen, Jompol; Vives, Thomas; Roisnel, Thierry; Dorcet, Vincent; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 4 |
| Pages of publication | 1880 - 1887 |
| a | 9.6418 ± 0.0005 Å |
| b | 13.0731 ± 0.0007 Å |
| c | 16.4088 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2068.3 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| 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 | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032170.cif |
| 193566 | 2017-03-04 | cif/ Updating files of 4032167, 4032168, 4032169, 4032170 Original log message: Adding full bibliography for 4032167--4032170.cif. |
4032170.cif |
| 191215 | 2017-02-03 | cif/ Adding structures of 4032167, 4032168, 4032169, 4032170 via cif-deposit CGI script. |
4032170.cif |
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Users of the data should acknowledge the original authors of the
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