Information card for entry 2005840
| Common name |
40<[OS(2,5)1,3,4-thiadiazolo,S]~4~-coronand-16> |
| Chemical name |
10,11,21,22,32,33,43,44-octaaza-5,16,27,38-tetraoxa-2,8,13,19,24,30,35,41,45,46,47,48-dodecathiapentacyclo[40.2.1.1^9,12^.1^20,23^.1^31,34^]octatetracontane |
| Formula |
C24 H32 N8 O4 S12 |
| Calculated formula |
C24 H32 N8 O4 S12 |
| SMILES |
O1CCSc2nnc(s2)SCCOCCSc2nnc(s2)SCCOCCSc2sc(SCCOCCSc3sc(SCC1)nn3)nn2 |
| Title of publication |
A Tetrameric Macrocycle with 2,5-Dithio-1,3,4-thiadiazole Subunits |
| Authors of publication |
Rugutt, J. K.; Fronczek, F. R.; Watkins, S. F.; Pappalardo, S. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1997 |
| Journal volume |
53 |
| Journal issue |
1 |
| Pages of publication |
81 - 84 |
| a |
5.223 ± 0.0007 Å |
| b |
38.371 ± 0.005 Å |
| c |
9.417 ± 0.001 Å |
| α |
90° |
| β |
96.98 ± 0.01° |
| γ |
90° |
| Cell volume |
1873.3 ± 0.4 Å3 |
| Cell temperature |
298 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 significantly intense reflections |
0.047 |
| Weighted residual factors for significantly intense reflections |
0.062 |
| Goodness-of-fit parameter for significantly intense reflections |
1.731 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2005840.html
