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Information card for entry 4134006
Preview
| Coordinates | 4134006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H28 F8 N O4 P S2 |
|---|---|
| Calculated formula | C31 H28 F8 N O4 P S2 |
| Title of publication | Frustrated Lewis pair meditated selective single fluoride substitution in trifluoromethyl groups. |
| Authors of publication | Mandal, Dipendu; Gupta, Richa; Jaiswal, Amit K.; Young, Rowan D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 11.5732 ± 0.0004 Å |
| b | 16.6147 ± 0.0006 Å |
| c | 16.7556 ± 0.0006 Å |
| α | 90° |
| β | 96.946 ± 0.001° |
| γ | 90° |
| Cell volume | 3198.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 7 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134006.cif |
| 247143 | 2020-01-24 | cif/ Adding structures of 4134006 via cif-deposit CGI script. |
4134006.cif |
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Users of the data should acknowledge the original authors of the
structural data.