Information card for entry 2022444
| 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 |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2022444.html
