Information card for entry 2228488
Chemical name |
2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-methyl-5<i>H</i>- 1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carbaldehyde |
Formula |
C18 H23 N O S6 |
Calculated formula |
C18 H23 N O S6 |
SMILES |
CCCCSC1=C(SCCCC)SC(=c2sc3c(c(C=O)n(c3)C)s2)S1 |
Title of publication |
2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-methyl-5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carbaldehyde |
Authors of publication |
Hou, Rui-Bin; Yin, Bing-Zhu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
12 |
Pages of publication |
o3353 |
a |
7.4227 ± 0.0015 Å |
b |
8.8356 ± 0.0018 Å |
c |
17.811 ± 0.004 Å |
α |
93.44 ± 0.03° |
β |
99.37 ± 0.03° |
γ |
105.31 ± 0.03° |
Cell volume |
1105.1 ± 0.5 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0805 |
Residual factor for significantly intense reflections |
0.0514 |
Weighted residual factors for significantly intense reflections |
0.1521 |
Weighted residual factors for all reflections included in the refinement |
0.176 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.058 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2228488.html