Crystallography Open Database

Information card for entry 1544662

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Structure parameters

Chemical name	4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
Formula	C18 H21 N5 O S2
Calculated formula	C18 H21 N5 O S2
SMILES	S=C1NN=C(N1N)CCn1c2ccccc2c2ccccc12.S(=O)(C)C
Title of publication	4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
Authors of publication	Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	11
Pages of publication	x161855
a	14.762 ± 0.0004 Å
b	7.3509 ± 0.0002 Å
c	17.9987 ± 0.0005 Å
α	90°
β	106.936 ± 0.001°
γ	90°
Cell volume	1868.41 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0476
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188678 (current)	2016-11-26	cif/ hkl/ Adding structures of 1544662 via cif-deposit CGI script.	1544662.cif 1544662.hkl