Information card for entry 2221630
Chemical name |
Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8- tetrathiafulvalene-6-carboxylate |
Formula |
C16 H20 O5 S6 |
Calculated formula |
C16 H20 O5 S6 |
SMILES |
COC(=O)C1=CSC(=C2SC3=C(S2)SCCOCCOCCOCCS3)S1 |
Title of publication |
Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate |
Authors of publication |
Hou, Rui-bin; Li, Bao; Yin, Bing-zhu; Wu, Li-xin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
5 |
Pages of publication |
o1057 |
a |
22.604 ± 0.005 Å |
b |
5.2048 ± 0.001 Å |
c |
17.801 ± 0.004 Å |
α |
90° |
β |
90.65 ± 0.03° |
γ |
90° |
Cell volume |
2094.1 ± 0.8 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
4 |
Space group number |
9 |
Hermann-Mauguin space group symbol |
C 1 c 1 |
Hall space group symbol |
C -2yc |
Residual factor for all reflections |
0.0783 |
Residual factor for significantly intense reflections |
0.0599 |
Weighted residual factors for significantly intense reflections |
0.147 |
Weighted residual factors for all reflections included in the refinement |
0.172 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.964 |
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/2221630.html