Information card for entry 2230008
Chemical name |
1-(3,5-Dinitrobenzoyl)-3,3-dipropylthiourea |
Formula |
C14 H18 N4 O5 S |
Calculated formula |
C14 H18 N4 O5 S |
SMILES |
S=C(N(CCC)CCC)NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
Title of publication |
1-(3,5-Dinitrobenzoyl)-3,3-dipropylthiourea |
Authors of publication |
Saeed, Sohail; Rashid, Naghmana; Sher, Muhammad; Ng, Seik Weng; Tiekink, Edward R. T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
5 |
Pages of publication |
o1162 |
a |
7.9406 ± 0.0004 Å |
b |
21.2839 ± 0.001 Å |
c |
9.5967 ± 0.0004 Å |
α |
90° |
β |
94.379 ± 0.004° |
γ |
90° |
Cell volume |
1617.17 ± 0.13 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 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 |
0.0697 |
Residual factor for significantly intense reflections |
0.0548 |
Weighted residual factors for significantly intense reflections |
0.1398 |
Weighted residual factors for all reflections included in the refinement |
0.1536 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.022 |
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/2230008.html