Information card for entry 2103572
Chemical name |
3,4,9,10-tetrahydro-2H,8H-benzo[1,2-b:4,5-b']bis[1,4] dithiepin-6,12-dione |
Formula |
C12 H12 O2 S4 |
Calculated formula |
C12 H12 O2 S4 |
SMILES |
O=C1C2=C(SCCCS2)C(=O)C2=C1SCCCS2 |
Title of publication |
Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition |
Authors of publication |
Matsumoto, Shinya; Mizuguchi, Jin |
Journal of publication |
Acta Crystallographica Section B |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
1 |
Pages of publication |
82 - 87 |
a |
9.758 ± 0.002 Å |
b |
16.846 ± 0.002 Å |
c |
7.981 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1311.9 ± 0.5 Å3 |
Cell temperature |
296.2 K |
Ambient diffraction temperature |
296.2 K |
Number of distinct elements |
4 |
Space group number |
56 |
Hermann-Mauguin space group symbol |
P c c n |
Hall space group symbol |
-P 2ab 2ac |
Residual factor for all reflections |
0.0377 |
Residual factor for significantly intense reflections |
0.0377 |
Weighted residual factors for all reflections |
0.0724 |
Weighted residual factors for all reflections included in the refinement |
0.0659 |
Goodness-of-fit parameter for all reflections |
1.051 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2103572.html