Information card for entry 2210498
Chemical name |
trans-2,2'-[(2-Butene-1,4-diyl)dithio]bis(4,5-dihydro-1,3-thiazine) |
Formula |
C12 H18 N2 S4 |
Calculated formula |
C12 H18 N2 S4 |
SMILES |
C(=C\CSC1=NCCCS1)/CSC1=NCCCS1 |
Title of publication |
<i>trans</i>-2,2'-[(2-Butene-1,4-diyl)dithio]bis(4,5-dihydro-1,3-thiazine) |
Authors of publication |
Wang, Jing; Wang, Wei; Chi, Hai-Jun; Yang, Qing-Shan |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
10 |
Pages of publication |
o4621 - o4622 |
a |
8.282 ± 0.005 Å |
b |
10.578 ± 0.006 Å |
c |
9.625 ± 0.006 Å |
α |
90° |
β |
114.1 ± 0.008° |
γ |
90° |
Cell volume |
769.7 ± 0.8 Å3 |
Cell temperature |
294 ± 2 K |
Ambient diffraction temperature |
294 ± 2 K |
Number of distinct elements |
4 |
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 |
0.077 |
Residual factor for significantly intense reflections |
0.0501 |
Weighted residual factors for significantly intense reflections |
0.1241 |
Weighted residual factors for all reflections included in the refinement |
0.144 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.057 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2210498.html