Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022438
Preview
| Coordinates | 2022438.cif |
|---|---|
| Structure factors | 2022438.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dimethylthiourea‒1,2-diiodo-3,4,5,6-tetrafluorobenzene (1/1) |
|---|---|
| Formula | C9 H8 F4 I2 N2 S |
| Calculated formula | C9 H8 F4 I2 N2 S |
| SMILES | Ic1c(I)c(F)c(F)c(F)c1F.S=C(NC)NC |
| 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 | 12.1701 ± 0.0004 Å |
| b | 7.9283 ± 0.0003 Å |
| c | 14.3228 ± 0.0004 Å |
| α | 90° |
| β | 98.898 ± 0.001° |
| γ | 90° |
| Cell volume | 1365.35 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0161 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for significantly intense reflections | 0.0318 |
| Weighted residual factors for all reflections included in the refinement | 0.0323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2022438.cif 2022438.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.