Information card for entry 2203471
| Common name |
4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1H-triazole-5(4H)-thione |
| Chemical name |
4-Amino-3-(1,2,3,4,5-pentahydroxylpentyl)-1,2,4-1H-triazol-5-thione |
| Formula |
C7 H14 N4 O5 S |
| Calculated formula |
C7 H14 N4 O5 S |
| SMILES |
S=C1NN=C(N1N)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO |
| Title of publication |
4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione |
| Authors of publication |
Zhang, Li-Xue; Zhang, An-Jiang; Lei, Xin-Xiang; Zou, Kai-Huang; Ng, Seik Weng |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2004 |
| Journal volume |
60 |
| Journal issue |
4 |
| Pages of publication |
o613 - o615 |
| a |
4.875 ± 0.001 Å |
| b |
5.306 ± 0.002 Å |
| c |
10.669 ± 0.003 Å |
| α |
101.486 ± 0.004° |
| β |
92.884 ± 0.004° |
| γ |
90.339 ± 0.004° |
| Cell volume |
270.07 ± 0.14 Å3 |
| Cell temperature |
298 ± 2 K |
| Ambient diffraction temperature |
298 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
1 |
| Hermann-Mauguin space group symbol |
P 1 |
| Hall space group symbol |
P 1 |
| Residual factor for all reflections |
0.0611 |
| Residual factor for significantly intense reflections |
0.0465 |
| Weighted residual factors for significantly intense reflections |
0.0869 |
| Weighted residual factors for all reflections included in the refinement |
0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.995 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2203471.html
