Information card for entry 2224362
Chemical name |
(<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione <i>N</i>,<i>N</i>-dimethylformamide solvate |
Formula |
C16 H18 N6 O2 S |
Calculated formula |
C16 H18 N6 O2 S |
SMILES |
S=C1N(/N=C/c2c(=O)[nH]c3ccccc3c2)C(=NN1)C.O=CN(C)C |
Title of publication |
(<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione <i>N</i>,<i>N</i>-dimethylformamide solvate |
Authors of publication |
Goh, Jia Hao; Fun, Hoong-Kun; Adhikari, Adithya; Kalluraya, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
12 |
Pages of publication |
o3235 - o3236 |
a |
7.2374 ± 0.0001 Å |
b |
23.497 ± 0.0004 Å |
c |
10.8214 ± 0.0002 Å |
α |
90° |
β |
107.82 ± 0.001° |
γ |
90° |
Cell volume |
1751.97 ± 0.05 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1058 |
Residual factor for significantly intense reflections |
0.0535 |
Weighted residual factors for significantly intense reflections |
0.1201 |
Weighted residual factors for all reflections included in the refinement |
0.1442 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.018 |
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/2224362.html