Information card for entry 2213466
Chemical name |
4-(1<i>H</i>-1,2,4-Triazol-3-yl)-4<i>H</i>-1,2,4-triazole monohydrate |
Formula |
C4 H6 N6 O |
Calculated formula |
C4 H6 N6 O |
SMILES |
c1(n[nH]cn1)n1cnnc1.O |
Title of publication |
4-(1<i>H</i>-1,2,4-Triazol-3-yl)-4<i>H</i>-1,2,4-triazole monohydrate |
Authors of publication |
Jia, Li-Hui; Liu, Zu-Li; Liu, Wei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
5 |
Pages of publication |
o2766 - o2766 |
a |
3.8716 ± 0.0003 Å |
b |
15.8019 ± 0.0014 Å |
c |
10.8874 ± 0.0009 Å |
α |
90° |
β |
91.785 ± 0.001° |
γ |
90° |
Cell volume |
665.75 ± 0.1 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
4 |
Space group number |
9 |
Hermann-Mauguin space group symbol |
C 1 c 1 |
Hall space group symbol |
C -2yc |
Residual factor for all reflections |
0.0351 |
Residual factor for significantly intense reflections |
0.0344 |
Weighted residual factors for significantly intense reflections |
0.0882 |
Weighted residual factors for all reflections included in the refinement |
0.089 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.063 |
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/2213466.html