Information card for entry 2002902
| Formula |
C21 H42 S3 |
| Calculated formula |
C21 H42 S3 |
| SMILES |
CCCCCCC1SC(CCCCCC)SC(S1)CCCCCC |
| Title of publication |
2,4,6-Trihexyl-1,3,5-trithiane |
| Authors of publication |
Veldman, Nora; Spek, Anthony L.; Edema, Jilles J. H.; Kellogg, Richard M. |
| Journal of publication |
Acta Crystallographica, Section C: Crystal Structure Communications |
| Year of publication |
1995 |
| Journal volume |
51 |
| Journal issue |
1 |
| Pages of publication |
88 - 91 |
| a |
18.0105 ± 0.0012 Å |
| b |
4.2413 ± 0.0003 Å |
| c |
30.66 ± 0.002 Å |
| α |
90° |
| β |
93.297 ± 0.005° |
| γ |
90° |
| Cell volume |
2338.2 ± 0.3 Å3 |
| Cell temperature |
150 K |
| Number of distinct elements |
3 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for significantly intense reflections |
0.0694 |
| Weighted residual factors for all reflections |
0.1768 |
| Weighted residual factors for significantly intense reflections |
0.1286 |
| Goodness-of-fit parameter for all reflections |
0.921 |
| Goodness-of-fit parameter for significantly intense reflections |
1.143 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/2002902.html
