Information card for entry 2235031
Chemical name |
6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
Formula |
C11 H9 Br N4 S |
Calculated formula |
C11 H9 Br N4 S |
SMILES |
S1CC(=Nn2c1nnc2C)c1ccc(Br)cc1 |
Title of publication |
6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
Authors of publication |
Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Attia, Mohamed I. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
6 |
Pages of publication |
o1681 |
a |
4.0047 ± 0.001 Å |
b |
13.424 ± 0.003 Å |
c |
10.938 ± 0.003 Å |
α |
90° |
β |
99.65 ± 0.005° |
γ |
90° |
Cell volume |
579.7 ± 0.3 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
5 |
Space group number |
7 |
Hermann-Mauguin space group symbol |
P 1 c 1 |
Hall space group symbol |
P -2yc |
Residual factor for all reflections |
0.0626 |
Residual factor for significantly intense reflections |
0.0568 |
Weighted residual factors for significantly intense reflections |
0.147 |
Weighted residual factors for all reflections included in the refinement |
0.1521 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.044 |
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/2235031.html