Information card for entry 7055337
Formula |
C14 H13 N5 S |
Calculated formula |
C14 H13 N5 S |
SMILES |
C1(c2ccccn2)=NS(CC)=NC(=N1)c1ccccn1 |
Title of publication |
Alkyl-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine |
Authors of publication |
Kleisath, Elizabeth; Yutronkie, Nathan J.; Korobkov, Ilia; Gabidullin, Bulat M.; Brusso, Jaclyn L. |
Journal of publication |
New J. Chem. |
Year of publication |
2016 |
Journal volume |
40 |
Journal issue |
5 |
Pages of publication |
4472 |
a |
5.799 ± 0.003 Å |
b |
14.641 ± 0.009 Å |
c |
16.056 ± 0.01 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1363.2 ± 1.4 Å3 |
Cell temperature |
258 ± 2 K |
Ambient diffraction temperature |
258 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0608 |
Residual factor for significantly intense reflections |
0.0419 |
Weighted residual factors for significantly intense reflections |
0.0933 |
Weighted residual factors for all reflections included in the refinement |
0.0997 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.066 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/7055337.html