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Information card for entry 2022444
Preview
| Coordinates | 2022444.cif |
|---|---|
| Structure factors | 2022444.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dimethylthiourea‒1,3,5-trifluoro-2,4,6-triiodobenzene (1/1) |
|---|---|
| Formula | C9 H8 F3 I3 N2 S |
| Calculated formula | C9 H8 F3 I3 N2 S |
| SMILES | Ic1c(F)c(I)c(F)c(I)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 | 7.5014 ± 0.0006 Å |
| b | 9.1065 ± 0.0008 Å |
| c | 11.8534 ± 0.001 Å |
| α | 79.871 ± 0.003° |
| β | 83.011 ± 0.003° |
| γ | 74.41 ± 0.003° |
| Cell volume | 765.41 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0108 |
| Residual factor for significantly intense reflections | 0.0105 |
| Weighted residual factors for significantly intense reflections | 0.0242 |
| Weighted residual factors for all reflections included in the refinement | 0.0244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
2022444.cif 2022444.hkl |
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Users of the data should acknowledge the original authors of the
structural data.