Information card for entry 7058918
| Common name |
Cocrystal 1,2,4,5-tetrachlorobenzene and 1,2-bis(4-pyridyl)ethyne |
| Formula |
C18 H8 Cl4 I2 N2 |
| Calculated formula |
C18 H8 Cl4 I2 N2 |
| Title of publication |
Effects of dynamic pedal motion and static disorder on thermal expansion within halogen bonded co-crystals |
| Authors of publication |
Juneja, Navkiran Kaur; Unruh, Daniel K.; Bosch, Eric; Groeneman , Ryan; Hutchins, Kristin M. |
| Journal of publication |
New Journal of Chemistry |
| Year of publication |
2019 |
| a |
4.0598 ± 0.0006 Å |
| b |
11.1929 ± 0.0018 Å |
| c |
12.2066 ± 0.0018 Å |
| α |
111.485 ± 0.003° |
| β |
90.699 ± 0.002° |
| γ |
97.282 ± 0.002° |
| Cell volume |
510.94 ± 0.14 Å3 |
| Cell temperature |
290 ± 2 K |
| Ambient diffraction temperature |
290 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0166 |
| Residual factor for significantly intense reflections |
0.0155 |
| Weighted residual factors for significantly intense reflections |
0.0353 |
| Weighted residual factors for all reflections included in the refinement |
0.0359 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.061 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7058918.html
