Information card for entry 2231643
Chemical name |
2-[(2-Chlorobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene- 3-carbonitrile |
Formula |
C16 H13 Cl N2 S |
Calculated formula |
C16 H13 Cl N2 S |
SMILES |
Clc1c(/C=N/c2sc3c(c2C#N)CCCC3)cccc1 |
Title of publication |
2-[(2-Chlorobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
Authors of publication |
Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
9 |
Pages of publication |
o2355 |
a |
8.3383 ± 0.0004 Å |
b |
8.6885 ± 0.0004 Å |
c |
10.5746 ± 0.0005 Å |
α |
85.975 ± 0.002° |
β |
80.806 ± 0.002° |
γ |
73.003 ± 0.002° |
Cell volume |
723 ± 0.06 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 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 |
0.0416 |
Residual factor for significantly intense reflections |
0.0369 |
Weighted residual factors for significantly intense reflections |
0.0982 |
Weighted residual factors for all reflections included in the refinement |
0.1048 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.032 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2231643.html