Information card for entry 2203265
Formula |
C6 H10 O3 S2 |
Calculated formula |
C6 H10 O3 S2 |
SMILES |
CC1=C(C)S(=O)(=O)CCS1(=O)=O |
Title of publication |
2,3-Dihydro-5,6-dimethyl-1,4-dithiine 1,1,4-trioxide |
Authors of publication |
Brewer, A. David; Ferguson, George; Lough, Alan J.; Strunk, Richard J. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
3 |
Pages of publication |
o392 - o394 |
a |
5.5919 ± 0.0005 Å |
b |
9.2507 ± 0.001 Å |
c |
7.9146 ± 0.0009 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
409.41 ± 0.07 Å3 |
Cell temperature |
150 ± 1 K |
Ambient diffraction temperature |
150 ± 1 K |
Number of distinct elements |
4 |
Space group number |
18 |
Hermann-Mauguin space group symbol |
P 21 21 2 |
Hall space group symbol |
P 2 2ab |
Residual factor for all reflections |
0.0674 |
Residual factor for significantly intense reflections |
0.0562 |
Weighted residual factors for significantly intense reflections |
0.1363 |
Weighted residual factors for all reflections included in the refinement |
0.1432 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.159 |
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/2203265.html