Information card for entry 1554720
| Formula |
C12 H6 F2 N2 S2 |
| Calculated formula |
C12 H6 F2 N2 S2 |
| SMILES |
s1c(cnc1)c1c(F)cc(c(F)c1)c1scnc1 |
| Title of publication |
Synthesis, characterization and crystal structures of novel fluorinated di(thiazolyl)benzene derivatives |
| Authors of publication |
Barłóg, Maciej; Kulai, Ihor; Ji, Xiaozhou; Bhuvanesh, Nattamai; Dey, Somnath; Sliwinski, Eric Pierre; Bazzi, Hassan S.; Fang, Lei; Al-Hashimi, Mohammed |
| Journal of publication |
Organic Chemistry Frontiers |
| Year of publication |
2019 |
| Journal volume |
6 |
| Journal issue |
6 |
| Pages of publication |
780 |
| a |
6.6214 ± 0.0004 Å |
| b |
25.6046 ± 0.0015 Å |
| c |
7.2049 ± 0.0004 Å |
| α |
90° |
| β |
116.456 ± 0.004° |
| γ |
90° |
| Cell volume |
1093.59 ± 0.12 Å3 |
| Cell temperature |
110 K |
| Ambient diffraction temperature |
110 K |
| Number of distinct elements |
5 |
| Space group number |
14 |
| Hermann-Mauguin space group symbol |
P 1 21/n 1 |
| Hall space group symbol |
-P 2yn |
| Residual factor for all reflections |
0.0631 |
| Residual factor for significantly intense reflections |
0.0591 |
| Weighted residual factors for significantly intense reflections |
0.1451 |
| Weighted residual factors for all reflections included in the refinement |
0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.244 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1554720.html
