Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022446
Preview
| Coordinates | 2022446.cif |
|---|---|
| Structure factors | 2022446.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(Dimethylamino)methylidene](1,2,2-triiodoethenyl)sulfonium iodide‒1,1,2,2-tetraiodoethene‒acetone (1/1/1) |
|---|---|
| Formula | C10 H14 I8 N2 O S |
| Calculated formula | C10 H14 I8 N2 O S |
| 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 | 7.7715 ± 0.0001 Å |
| b | 12.3862 ± 0.0001 Å |
| c | 14.129 ± 0.0001 Å |
| α | 78.476 ± 0.001° |
| β | 79.61 ± 0.001° |
| γ | 74.766 ± 0.001° |
| Cell volume | 1273.99 ± 0.02 Å3 |
| Cell temperature | 100 ± 0.3 K |
| Ambient diffraction temperature | 100 ± 0.3 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0385 |
| Weighted residual factors for all reflections included in the refinement | 0.0473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation probe | x-ray |
| 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. |
2022446.cif 2022446.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.