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Information card for entry 1554792
Preview
| Coordinates | 1554792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H12 F6 Se |
|---|---|
| Calculated formula | C24 H12 F6 Se |
| SMILES | [se]1c2c(c3ccccc3c3cccc(c23)C(F)(F)F)cc1c1ccccc1C(F)(F)F |
| Title of publication | Palladium-catalyzed successive C–H bond arylations and annulations toward the π-extension of selenophene-containing aromatic skeletons |
| Authors of publication | Shi, Xinzhe; Mao, Shuxin; Roisnel, Thierry; Doucet, Henri; Soulé, Jean-François |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2398 |
| a | 12.234 ± 0.0011 Å |
| b | 10.9831 ± 0.0011 Å |
| c | 14.6454 ± 0.0014 Å |
| α | 90° |
| β | 111.492 ± 0.003° |
| γ | 90° |
| Cell volume | 1831 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554792.cif |
| 238120 | 2019-11-24 | cif/ Adding structures of 1554792 via cif-deposit CGI script. |
1554792.cif |
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Users of the data should acknowledge the original authors of the
structural data.