Information card for entry 2230999
Chemical name |
2,3-Bis(ethylsulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile |
Formula |
C12 H10 N2 S6 |
Calculated formula |
C12 H10 N2 S6 |
SMILES |
C(#N)C1=C(C#N)SC(=C2SC(=C(S2)SCC)SCC)S1 |
Title of publication |
2,3-Bis(ethylsulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile |
Authors of publication |
Hou, Rui-bin; Li, Dong-feng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
8 |
Pages of publication |
o2096 |
a |
7.8357 ± 0.0016 Å |
b |
8.9777 ± 0.0018 Å |
c |
12.618 ± 0.003 Å |
α |
76.48 ± 0.03° |
β |
77.59 ± 0.03° |
γ |
73.2 ± 0.03° |
Cell volume |
815.8 ± 0.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0375 |
Residual factor for significantly intense reflections |
0.031 |
Weighted residual factors for significantly intense reflections |
0.0998 |
Weighted residual factors for all reflections included in the refinement |
0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.151 |
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/2230999.html