Information card for entry 7223596
| Chemical name |
(1,2,2-triiodovinyl)benzene |
| Formula |
C8 H5 I3 |
| Calculated formula |
C8 H5 I3 |
| Title of publication |
Halogen bonding in a multi-connected 1,2,2-triiodo-alkene involving geminal and/or vicinal iodines: a crystallographic and DFT study |
| Authors of publication |
Berger, G.; Robeyns, K.; Soubhye, J.; Wintjens, R.; Meyer, F. |
| Journal of publication |
CrystEngComm |
| Year of publication |
2016 |
| Journal volume |
18 |
| Journal issue |
5 |
| Pages of publication |
683 |
| a |
10.5124 ± 0.0003 Å |
| b |
10.558 ± 0.0003 Å |
| c |
20.3568 ± 0.0007 Å |
| α |
90° |
| β |
97.39 ± 0.003° |
| γ |
90° |
| Cell volume |
2240.63 ± 0.12 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
9 |
| Hermann-Mauguin space group symbol |
C 1 c 1 |
| Hall space group symbol |
C -2yc |
| Residual factor for all reflections |
0.0777 |
| Residual factor for significantly intense reflections |
0.0726 |
| Weighted residual factors for significantly intense reflections |
0.2182 |
| Weighted residual factors for all reflections included in the refinement |
0.2233 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.056 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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https://www.crystallography.net/7223596.html
