Information card for entry 2213399
Chemical name |
N-benzylidene-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine |
Formula |
C16 H13 N3 O S |
Calculated formula |
C16 H13 N3 O S |
SMILES |
s1c(nnc1c1ccc(OC)cc1)/N=C/c1ccccc1 |
Title of publication |
<i>N</i>-Benzylidene-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine |
Authors of publication |
Wan, Rong; Ni, Jue-Ping; Han, Feng; Zhang, Jin-Jun; Wang, Jin-Tang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
5 |
Pages of publication |
o2363 - o2364 |
a |
7.4253 ± 0.0007 Å |
b |
11.5124 ± 0.0011 Å |
c |
33.0405 ± 0.0019 Å |
α |
90° |
β |
93.1 ± 0.03° |
γ |
90° |
Cell volume |
2820.3 ± 0.4 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.132 |
Residual factor for significantly intense reflections |
0.0772 |
Weighted residual factors for significantly intense reflections |
0.1514 |
Weighted residual factors for all reflections included in the refinement |
0.1818 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.04 |
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/2213399.html