Information card for entry 1552382
| Formula |
C62 H78 S2 Si2 |
| Calculated formula |
C62 H78 S2 Si2 |
| Title of publication |
Computationally aided design of a high-performance organic semiconductor: the development of a universal crystal engineering core |
| Authors of publication |
Petty, Anthony J.; Ai, Qianxiang; Sorli, Jeni C.; Haneef, Hamna F.; Purdum, Geoffrey E.; Boehm, Alex; Granger, Devin B.; Gu, Kaichen; Rubinger, Carla Patricia Lacerda; Parkin, Sean R.; Graham, Kenneth R.; Jurchescu, Oana D.; Loo, Yueh-Lin; Risko, Chad; Anthony, John E. |
| Journal of publication |
Chemical Science |
| Year of publication |
2019 |
| a |
10.8629 ± 0.0008 Å |
| b |
16.5136 ± 0.0013 Å |
| c |
16.6836 ± 0.0012 Å |
| α |
95.59 ± 0.004° |
| β |
108.781 ± 0.003° |
| γ |
91.268 ± 0.004° |
| Cell volume |
2815.4 ± 0.4 Å3 |
| Cell temperature |
90 ± 0.2 K |
| Ambient diffraction temperature |
90 ± 0.2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0941 |
| Residual factor for significantly intense reflections |
0.0809 |
| Weighted residual factors for significantly intense reflections |
0.2279 |
| Weighted residual factors for all reflections included in the refinement |
0.2388 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.064 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1552382.html
