Crystallography Open Database

Information card for entry 1544653

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Structure parameters

Chemical name	3-[2-(9<i>H</i>-Carbazol-9-yl)ethyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
Formula	C24 H24 N4 O S2
Calculated formula	C24 H24 N4 O S2
SMILES	S=C1NN=C(N1c1ccccc1)CCn1c2ccccc2c2ccccc12.S(=O)(C)C
Title of publication	3-[2-(9<i>H</i>-Carbazol-9-yl)ethyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; El-Emary, Talaat I.; R.Albayati, Mustafa
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	11
Pages of publication	x161835
a	5.8948 ± 0.0001 Å
b	17.7215 ± 0.0004 Å
c	22.0042 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2298.66 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
188634 (current)	2016-11-23	cif/ hkl/ Adding structures of 1544653 via cif-deposit CGI script.	1544653.cif 1544653.hkl