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Information card for entry 7240398
Preview
| Coordinates | 7240398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-chloro-2-iodo-1,3-bis{[4-trifluoromethyl)phenyl]ethynyl}benzene |
|---|---|
| Formula | C24 H10 Cl F6 I |
| Calculated formula | C24 H10 Cl F6 I |
| SMILES | Ic1c(cc(Cl)cc1C#Cc1ccc(cc1)C(F)(F)F)C#Cc1ccc(cc1)C(F)(F)F |
| 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 | 9.8013 ± 0.0012 Å |
| b | 10.0715 ± 0.0012 Å |
| c | 11.7314 ± 0.0014 Å |
| α | 91.3034 ± 0.0015° |
| β | 91.6389 ± 0.0014° |
| γ | 111.561 ± 0.0014° |
| Cell volume | 1075.9 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7240398.cif |
| 257961 | 2020-10-06 | cif/ Updating files of 7240398, 7240399, 7240400, 7240401 Original log message: Adding full bibliography for 7240398--7240401.cif. |
7240398.cif |
| 251173 | 2020-04-25 | cif/ Adding structures of 7240398, 7240399, 7240400, 7240401 via cif-deposit CGI script. |
7240398.cif |
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Users of the data should acknowledge the original authors of the
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