Information card for entry 7216998
| Formula |
C12 H8 N6 O2 S2 |
| Calculated formula |
C12 H8 N6 O2 S2 |
| SMILES |
s1nc2c(n1)c(N)ccc2.s1nc2c(n1)c(N(=O)=O)ccc2 |
| Title of publication |
Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering |
| Authors of publication |
Bashirov, Denis A.; Sukhikh, Taisiya S.; Kuratieva, Natalia V.; Chulanova, Elena A.; Yushina, Irina V.; Gritsan, Nina P.; Konchenko, Sergey N.; Zibarev, Andrey V. |
| Journal of publication |
RSC Advances |
| Year of publication |
2014 |
| Journal volume |
4 |
| Journal issue |
54 |
| Pages of publication |
28309 |
| a |
7.4742 ± 0.0002 Å |
| b |
8.3487 ± 0.0003 Å |
| c |
11.8518 ± 0.0004 Å |
| α |
82.88 ± 0.002° |
| β |
79.48 ± 0.002° |
| γ |
69.068 ± 0.001° |
| Cell volume |
677.74 ± 0.04 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0509 |
| Residual factor for significantly intense reflections |
0.036 |
| Weighted residual factors for significantly intense reflections |
0.0879 |
| Weighted residual factors for all reflections included in the refinement |
0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.032 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7216998.html
