Crystallography Open Database

Information card for entry 2207009

2207008 << 2207009 >> 2207010

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Structure parameters

Chemical name	1-(4-phenyl-3-thioxo-1,2,4-triazolidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone
Formula	C12 H12 N6 O S
Calculated formula	C12 H12 N6 O S
SMILES	S=C1NN(CN1c1ccccc1)C(=O)Cn1ncnc1
Title of publication	1-(4-Phenyl-3-thioxo-1,2,4-triazolidin-1-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
Authors of publication	Xu, Liang-Zhong; Yu, Guan-Ping; Huang, Yong-Wei; Si, Guo-Dong; Li, Kai
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3403 - o3404
a	9.7112 ± 0.0019 Å
b	13.589 ± 0.003 Å
c	10.711 ± 0.002 Å
α	90°
β	107.362 ± 0.004°
γ	90°
Cell volume	1349.1 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1025
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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