Information card for entry 7214068
| Formula |
C12 H9 N3 S |
| Calculated formula |
C12 H9 N3 S |
| SMILES |
S1N=C(Nc2c1cccc2)c1ncccc1 |
| Title of publication |
Syntheses of, and structural studies on, benzo-fused 1,2,4-thiadiazines |
| Authors of publication |
Clark, Ewan R.; Hayward, John J.; Leontowicz, Bryce J.; Eisler, Dana J.; Rawson, Jeremy M. |
| Journal of publication |
CrystEngComm |
| Year of publication |
2014 |
| Journal volume |
16 |
| Journal issue |
9 |
| Pages of publication |
1755 |
| a |
6.2054 ± 0.0002 Å |
| b |
11.0782 ± 0.0004 Å |
| c |
15.7022 ± 0.0004 Å |
| α |
79.262 ± 0.0018° |
| β |
81.6799 ± 0.0018° |
| γ |
81.0105 ± 0.001° |
| Cell volume |
1040.06 ± 0.06 Å3 |
| Cell temperature |
180 ± 2 K |
| Ambient diffraction temperature |
180 ± 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 |
0.0439 |
| Residual factor for significantly intense reflections |
0.0382 |
| Weighted residual factors for significantly intense reflections |
0.0991 |
| Weighted residual factors for all reflections included in the refinement |
0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.041 |
| 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/7214068.html
