Information card for entry 2217046
Chemical name |
Ethyl 3-(6-phenyl-4λ^4^-1,2-dithiolo[1,5-b][1,2,4]dithiazol-2-yl)propanoate |
Formula |
C15 H15 N O2 S3 |
Calculated formula |
C15 H15 N O2 S3 |
SMILES |
S1S2SC(=CC=2N=C1CCC(=O)OCC)c1ccccc1 |
Title of publication |
Ethyl 3-(6-phenyl-4λ^4^-1,2-dithiolo[1,5-<i>b</i>][1,2,4]dithiazol-2-yl)propanoate |
Authors of publication |
Marković, Rade; Rašović, Aleksandar; Steel, Peter J. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
1 |
Pages of publication |
o179 - o179 |
a |
4.583 ± 0.0008 Å |
b |
15.55 ± 0.003 Å |
c |
21.858 ± 0.004 Å |
α |
90° |
β |
91.579 ± 0.002° |
γ |
90° |
Cell volume |
1557.1 ± 0.5 Å3 |
Cell temperature |
168 ± 2 K |
Ambient diffraction temperature |
168 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0422 |
Residual factor for significantly intense reflections |
0.0279 |
Weighted residual factors for significantly intense reflections |
0.0709 |
Weighted residual factors for all reflections included in the refinement |
0.0811 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
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/2217046.html