Information card for entry 4029945
| Formula |
C22 H30 O6 S2 |
| Calculated formula |
C22 H30 O6 S2 |
| SMILES |
c12c(OCCCCCC)c3C=CS(=O)(=O)c3c(c2C=CS1(=O)=O)OCCCCCC |
| Title of publication |
Synthesis and Electronic Properties of Oxidized Benzo[1,2-b:4,5-b']dithiophenes. |
| Authors of publication |
Pappenfus, Ted M.; Seidenkranz, Daniel T.; Lovander, Matthew D.; Beck, Travis L.; Karels, Brandon J.; Ogawa, Katsu; Janzen, Daron E. |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2014 |
| Journal volume |
79 |
| Journal issue |
19 |
| Pages of publication |
9408 - 9412 |
| a |
5.7152 ± 0.0009 Å |
| b |
10.2166 ± 0.0016 Å |
| c |
11.0264 ± 0.0017 Å |
| α |
63.897 ± 0.005° |
| β |
84.349 ± 0.006° |
| γ |
77.26 ± 0.005° |
| Cell volume |
563.93 ± 0.15 Å3 |
| Cell temperature |
223 K |
| Ambient diffraction temperature |
223 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 significantly intense reflections |
0.0362 |
| Weighted residual factors for all reflections included in the refinement |
0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.047 |
| Diffraction radiation wavelength |
0.71075 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4029945.html
