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Information card for entry 7128177
Preview
| Coordinates | 7128177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 Cl2 I N |
|---|---|
| Calculated formula | C11 H10 Cl2 I N |
| SMILES | [I](Cl)(Cl)c1ccccc1.n1ccccc1 |
| Title of publication | On the activation of PhICl<sub>2</sub> with pyridine. |
| Authors of publication | Poynder, Tiffany B.; Chamorro Orué, Analia I; Tania, ?; Sharp-Bucknall, Lachlan; Flynn, Matthew T.; Wilson, David J. D.; Athukorala Arachchige, Kasun S.; Clegg, Jack K.; Dutton, Jason L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 40 |
| Pages of publication | 4970 - 4973 |
| a | 8.9394 ± 0.0003 Å |
| b | 15.5397 ± 0.0004 Å |
| c | 9.5747 ± 0.0003 Å |
| α | 90° |
| β | 107.339 ± 0.004° |
| γ | 90° |
| Cell volume | 1269.63 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0358 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128177.cif |
| 265881 | 2021-06-05 | cif/ Updating files of 7128176, 7128177, 7128178, 7128179 Original log message: Adding full bibliography for 7128176--7128179.cif. |
7128177.cif |
| 264218 | 2021-04-16 | cif/ Adding structures of 7128176, 7128177, 7128178, 7128179 via cif-deposit CGI script. |
7128177.cif |
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