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Information card for entry 4124457
Preview
| Coordinates | 4124457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 F9 O2 |
|---|---|
| Calculated formula | C24 H21 F9 O2 |
| SMILES | FC(F)(/C=C(\c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F |
| Title of publication | Pd-Catalyzed Stereoselective Carboperfluoroalkylation of Alkynes. |
| Authors of publication | Li, Zhaodong; García-Domínguez, Andrés; Nevado, Cristina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 36 |
| Pages of publication | 11610 - 11613 |
| a | 15.7065 ± 0.0004 Å |
| b | 5.75911 ± 0.00017 Å |
| c | 26.4848 ± 0.0006 Å |
| α | 90° |
| β | 104.419 ± 0.002° |
| γ | 90° |
| Cell volume | 2320.23 ± 0.11 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 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. |
4124457.cif |
| 160536 | 2015-10-06 | cif/ Updating files of 4124457 Original log message: Adding full bibliography for 4124457.cif. |
4124457.cif |
| 155829 | 2015-09-10 | cif/ Adding structures of 4124457 via cif-deposit CGI script. |
4124457.cif |
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Users of the data should acknowledge the original authors of the
structural data.