Information card for entry 7054196
| Formula |
C16 H15 Br3 S2 |
| Calculated formula |
C16 H15 Br3 S2 |
| SMILES |
c1(cc2c3c(c(Br)sc3c(c(c2s1)CCC)CCC)Br)Br |
| Title of publication |
A non-photochemical route to synthesize simple benzo[1,2-b:4,3-b′]dithiophenes: FeCl3-mediated cyclization of dithienyl ethenes |
| Authors of publication |
Cauteruccio, Silvia; Dova, Davide; Graiff, Claudia; Carrara, Claudio; Doulcet, Julien; Stephenson, G. Richard; Licandro, Emanuela |
| Journal of publication |
New Journal of Chemistry |
| Year of publication |
2014 |
| Journal volume |
38 |
| Journal issue |
6 |
| Pages of publication |
2241 |
| a |
7.932 ± 0.006 Å |
| b |
10.674 ± 0.008 Å |
| c |
10.901 ± 0.009 Å |
| α |
91.188 ± 0.012° |
| β |
106.211 ± 0.011° |
| γ |
90.163 ± 0.012° |
| Cell volume |
886 ± 1.2 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.1213 |
| Residual factor for significantly intense reflections |
0.0463 |
| Weighted residual factors for significantly intense reflections |
0.0885 |
| Weighted residual factors for all reflections included in the refinement |
0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.948 |
| 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/7054196.html
