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Information card for entry 2022448
Preview
| Coordinates | 2022448.cif |
|---|---|
| Structure factors | 2022448.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4-Dimethyl-4<i>H</i>-1,3,5-thiadiazine-3,5-diium diiodide‒1,1,2,2-tetraiodoethene (2/3) |
|---|---|
| Formula | C16 H24 I16 N8 S2 |
| Calculated formula | C16 H24 I16 N8 S2 |
| Title of publication | The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding |
| Authors of publication | Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 7.6879 ± 0.0001 Å |
| b | 16.2822 ± 0.0003 Å |
| c | 19.0763 ± 0.0003 Å |
| α | 90° |
| β | 94.074 ± 0.001° |
| γ | 90° |
| Cell volume | 2381.86 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269097 (current) | 2021-09-11 | cif/ hkl/ Adding structures of 2022438, 2022439, 2022440, 2022441, 2022442, 2022443, 2022444, 2022445, 2022446, 2022447, 2022448 via cif-deposit CGI script. |
2022448.cif 2022448.hkl |
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Users of the data should acknowledge the original authors of the
structural data.