Information card for entry 1552385
| Formula |
C58 H66 S6 Si2 |
| Calculated formula |
C58 H66 S6 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 |
9.7823 ± 0.0004 Å |
| b |
10.1996 ± 0.0004 Å |
| c |
14.8851 ± 0.0005 Å |
| α |
93.369 ± 0.002° |
| β |
97.824 ± 0.002° |
| γ |
110.239 ± 0.002° |
| Cell volume |
1371.52 ± 0.09 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 |
0.1169 |
| Residual factor for significantly intense reflections |
0.0866 |
| Weighted residual factors for significantly intense reflections |
0.202 |
| Weighted residual factors for all reflections included in the refinement |
0.2206 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.041 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1552385.html
