Information card for entry 2016529
Chemical name |
3,3,3',3'-tetraethyl-1,1'-(butane-1,4-diyldicarbonyl)bis(thiourea) |
Formula |
C16 H30 N4 O2 S2 |
Calculated formula |
C16 H30 N4 O2 S2 |
SMILES |
CCN(C(=S)NC(=O)CCCCC(=O)NC(=S)N(CC)CC)CC |
Title of publication |
Bipodal 1,1'-acyl-3,3,3',3'-tetraalkylbis(thiourea) ligands with flexible C~3~, C~4~ and C~6~ spacer groups |
Authors of publication |
Stockmann, Susanne; Bruce, Jocelyn; Miller, Jorn; Koch, Klaus R. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
3 |
Pages of publication |
o166 - o170 |
a |
4.8287 ± 0.0009 Å |
b |
6.3977 ± 0.0012 Å |
c |
15.661 ± 0.003 Å |
α |
85.532 ± 0.003° |
β |
86.985 ± 0.003° |
γ |
81.894 ± 0.003° |
Cell volume |
477.09 ± 0.16 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.0709 |
Residual factor for significantly intense reflections |
0.0622 |
Weighted residual factors for significantly intense reflections |
0.1501 |
Weighted residual factors for all reflections included in the refinement |
0.1556 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.163 |
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/2016529.html