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Information card for entry 7241566
Preview
| Coordinates | 7241566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-diiodo-3,4,5,6-tetrafluorobenzene tetramethylammonium iodide cocrystal |
|---|---|
| Formula | C10 H12 F4 I3 N |
| Calculated formula | C10 H12 F4 I3 N |
| SMILES | Ic1c(I)c(F)c(F)c(F)c1F.[I-].[N+](C)(C)(C)C |
| Title of publication | Isolation of hydrazine oxidation products via halogen bonding: C–I bond scission and crystal polymorphism |
| Authors of publication | Peloquin, Andrew J.; Kobra, Khadijatul; McMillen, Colin D.; Iacono, Scott T.; Pennington, William T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 2 |
| Pages of publication | 419 - 426 |
| a | 7.5414 ± 0.0014 Å |
| b | 22.618 ± 0.004 Å |
| c | 9.2445 ± 0.0018 Å |
| α | 90° |
| β | 96.641 ± 0.006° |
| γ | 90° |
| Cell volume | 1566.3 ± 0.5 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 | 0.0229 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.0431 |
| Weighted residual factors for all reflections included in the refinement | 0.0454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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. |
7241566.cif |
| 261615 | 2021-02-05 | cif/ Updating files of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 Original log message: Adding full bibliography for 7241557--7241566.cif. |
7241566.cif |
| 259313 | 2020-11-29 | cif/ Adding structures of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 via cif-deposit CGI script. |
7241566.cif |
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Users of the data should acknowledge the original authors of the
structural data.