Information card for entry 2008867
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| Chemical name |
1,4,7,10-Tetraoxacyclododecane–acetone thiosemicarbazone (1/2) |
| Formula |
C16 H34 N6 O4 S2 |
| Calculated formula |
C16 H34 N6 O4 S2 |
| SMILES |
C1COCCOCCOCCO1.NC(=S)NN=C(C)C.NC(=S)NN=C(C)C |
| Title of publication |
1,4,7,10-Tetraoxacyclododecane–acetone thiosemicarbazone (1/2) |
| Authors of publication |
Moers, Oliver; Wijaya, Karna; Jones, Peter G.; Blaschette, Armand |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1999 |
| Journal volume |
55 |
| Journal issue |
9 |
| Pages of publication |
1542 - 1545 |
| a |
7.847 ± 0.003 Å |
| b |
8.594 ± 0.003 Å |
| c |
9.867 ± 0.003 Å |
| α |
115.612 ± 0.014° |
| β |
98.079 ± 0.015° |
| γ |
104.033 ± 0.016° |
| Cell volume |
558.8 ± 0.4 Å3 |
| Cell temperature |
143 ± 2 K |
| Ambient diffraction temperature |
143 ± 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 |
0.041 |
| Residual factor for significantly intense reflections |
0.036 |
| Weighted residual factors for all reflections included in the refinement |
0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.059 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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