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Information card for entry 4125201
Preview
| Coordinates | 4125201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 F3 |
|---|---|
| Calculated formula | C21 H15 F3 |
| SMILES | FC(F)(F)c1cc(ccc1)C12C3C4C1C1C4(C3C21)c1ccccc1 |
| Title of publication | Redox-Active Esters in Fe-Catalyzed C-C Coupling. |
| Authors of publication | Toriyama, Fumihiko; Cornella, Josep; Wimmer, Laurin; Chen, Tie-Gen; Dixon, Darryl D.; Creech, Gardner; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 35 |
| Pages of publication | 11132 - 11135 |
| a | 16.638 ± 0.0007 Å |
| b | 5.481 ± 0.0003 Å |
| c | 33.4803 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3053.2 ± 0.3 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125201.cif |
| 187894 | 2016-11-06 | cif/ Updating files of 4125201, 4125202, 4125203 Original log message: Adding full bibliography for 4125201--4125203.cif. |
4125201.cif |
| 186068 | 2016-08-30 | cif/ Adding structures of 4125201 via cif-deposit CGI script. |
4125201.cif |
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Users of the data should acknowledge the original authors of the
structural data.