Information card for entry 2209501
Chemical name |
4-Amino-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazin-5(4H)-one |
Formula |
C9 H8 N4 O S |
Calculated formula |
C9 H8 N4 O S |
SMILES |
S=C1NN=C(C(=O)N1N)c1ccccc1 |
Title of publication |
4-Amino-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazin-5(4<i>H</i>)-one |
Authors of publication |
Ray J. Butcher; Yathirajan, H. S.; Anilkumar, H.G.; Ashalatha, B.V.; Narayana, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
7 |
Pages of publication |
o2702 - o2704 |
a |
6.5965 ± 0.0011 Å |
b |
7.0573 ± 0.0012 Å |
c |
21.238 ± 0.004 Å |
α |
81.061 ± 0.003° |
β |
89.307 ± 0.004° |
γ |
75.444 ± 0.003° |
Cell volume |
945 ± 0.3 Å3 |
Cell temperature |
273 ± 2 K |
Ambient diffraction temperature |
273 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.074 |
Residual factor for significantly intense reflections |
0.0488 |
Weighted residual factors for significantly intense reflections |
0.1287 |
Weighted residual factors for all reflections included in the refinement |
0.1427 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.046 |
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/2209501.html