Information card for entry 2236656
Chemical name |
5-Amino-3-(4<i>H</i>-1,2,4-triazol-4-yl)-1<i>H</i>-1,2,4-triazole |
Formula |
C4 H5 N7 |
Calculated formula |
C4 H5 N7 |
SMILES |
Nc1[nH]nc(n1)n1cnnc1 |
Title of publication |
5-Amino-3-(4<i>H</i>-1,2,4-triazol-4-yl)-1<i>H</i>-1,2,4-triazole |
Authors of publication |
Liu, Bing; Tomé, João P. C.; Cunha-Silva, Luís; Almeida Paz, Filipe A. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
9 |
Pages of publication |
o2700 - o2701 |
a |
13.765 ± 0.003 Å |
b |
5.9378 ± 0.0012 Å |
c |
16.635 ± 0.004 Å |
α |
90° |
β |
112.914 ± 0.012° |
γ |
90° |
Cell volume |
1252.4 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.1635 |
Residual factor for significantly intense reflections |
0.073 |
Weighted residual factors for significantly intense reflections |
0.1714 |
Weighted residual factors for all reflections included in the refinement |
0.2255 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.955 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2236656.html