Information card for entry 2234342
Common name |
Alloxan-5-thiosemicarbazone |
Chemical name |
1-(2,4,6-Trioxo-1,3-diazinan-5-ylidene)thiosemicarbazide |
Formula |
C5 H5 N5 O3 S |
Calculated formula |
C5 H5 N5 O3 S |
SMILES |
S=C(N)N/N=C\1C(=O)NC(=O)NC1=O |
Title of publication |
1-(2,4,6-Trioxo-1,3-diazinan-5-ylidene)thiosemicarbazide |
Authors of publication |
Bittencourt, Viviane C. D.; Gervini, Vanessa Carratu; Bresolin, Leandro; Locatelli, Aline; de Oliveira, Adriano Bof |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
4 |
Pages of publication |
o1187 |
a |
10.6415 ± 0.0008 Å |
b |
7.337 ± 0.0006 Å |
c |
11.16 ± 0.001 Å |
α |
90° |
β |
107.38 ± 0.005° |
γ |
90° |
Cell volume |
831.55 ± 0.12 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
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 |
0.1435 |
Residual factor for significantly intense reflections |
0.0555 |
Weighted residual factors for significantly intense reflections |
0.1132 |
Weighted residual factors for all reflections included in the refinement |
0.1478 |
Goodness-of-fit parameter for all reflections included in the refinement |
1 |
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/2234342.html