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Information card for entry 7241563
Preview
| Coordinates | 7241563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,3,5-trifluoro-2,4,6-triiodobenzene tetramethylammonium iodide cocrystal |
|---|---|
| Formula | C10 H12 F3 I4 N |
| Calculated formula | C10 H12 F3 I4 N |
| SMILES | Ic1c(F)c(I)c(F)c(I)c1F.[N+](C)(C)(C)C.[I-] |
| 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 | 7.334 ± 0.0002 Å |
| b | 21.8848 ± 0.0007 Å |
| c | 11.0627 ± 0.0003 Å |
| α | 90° |
| β | 98.85 ± 0.001° |
| γ | 90° |
| Cell volume | 1754.46 ± 0.09 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 | 0.0179 |
| Residual factor for significantly intense reflections | 0.0166 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.0387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| 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. |
7241563.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. |
7241563.cif |
| 259313 | 2020-11-29 | cif/ Adding structures of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 via cif-deposit CGI script. |
7241563.cif |
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Users of the data should acknowledge the original authors of the
structural data.