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Information card for entry 7240401
Preview
| Coordinates | 7240401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-fluoro-1,2-diiodo-3-[(4-methoxyphenyl)ethynyl]benzene |
|---|---|
| Formula | C15 H9 F I2 O |
| Calculated formula | C15 H9 F I2 O |
| SMILES | Ic1c(I)c(cc(F)c1)C#Cc1ccc(OC)cc1 |
| Title of publication | Palladium-catalyzed highly regioselective mono and double Sonogashira cross-coupling reactions of 5-substituted-1,2,3-triiodobenzene under ambient conditions |
| Authors of publication | Al-Zoubi, Raed M.; Al-Omari, Mothana K.; Al-Jammal, Walid K.; Ferguson, Michael J. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 28 |
| Pages of publication | 16366 - 16376 |
| a | 4.1529 ± 0.00008 Å |
| b | 11.4859 ± 0.0002 Å |
| c | 30.5943 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1459.34 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.015 |
| Residual factor for significantly intense reflections | 0.0149 |
| Weighted residual factors for significantly intense reflections | 0.0379 |
| Weighted residual factors for all reflections included in the refinement | 0.038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240401.cif |
| 257961 | 2020-10-06 | cif/ Updating files of 7240398, 7240399, 7240400, 7240401 Original log message: Adding full bibliography for 7240398--7240401.cif. |
7240401.cif |
| 251173 | 2020-04-25 | cif/ Adding structures of 7240398, 7240399, 7240400, 7240401 via cif-deposit CGI script. |
7240401.cif |
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Users of the data should acknowledge the original authors of the
structural data.