Crystallography Open Database

Information card for entry 2240770

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Structure parameters

Chemical name	4-Amino-3-(3-methyl-5-phenyl-1<i>H</i>-pyrazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Formula	C12 H12 N6 S
Calculated formula	C12 H12 N6 S
SMILES	S=C1NN=C(n2nc(cc2c2ccccc2)C)N1N
Title of publication	Crystal structure of 4-amino-3-(3-methyl-5-phenyl-1<i>H</i>-pyrazol-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Authors of publication	Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Albayati, Mustafa R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	o417
a	11.3278 ± 0.0004 Å
b	8.397 ± 0.0003 Å
c	15.4427 ± 0.0005 Å
α	90°
β	109.053 ± 0.001°
γ	90°
Cell volume	1388.43 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0376
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240770.cif 2240770.hkl
137304	2015-05-24	cif/ hkl/ Adding structures of 2240770 via cif-deposit CGI script.	2240770.cif 2240770.hkl