Information card for entry 2238286
Chemical name |
Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide |
Formula |
C4 H8 N8 O4 |
Calculated formula |
C4 H8 N8 O4 |
SMILES |
[O-]c1[nH]nc(n1)N(=O)=O.O=C(N)NC(=[NH2+])N |
Title of publication |
Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide |
Authors of publication |
Huang, Xin-Ping; Wang, Bo-Zhou; Li, Dong-Ping; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
7 |
Pages of publication |
o1086 |
a |
3.71 ± 0.0005 Å |
b |
13.4195 ± 0.0019 Å |
c |
18.033 ± 0.003 Å |
α |
90° |
β |
94.143 ± 0.003° |
γ |
90° |
Cell volume |
895.5 ± 0.2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0796 |
Residual factor for significantly intense reflections |
0.0435 |
Weighted residual factors for significantly intense reflections |
0.0979 |
Weighted residual factors for all reflections included in the refinement |
0.1164 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.002 |
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/2238286.html