Crystallography Open Database

Information card for entry 8107133

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Coordinates	8107133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N4 S
Calculated formula	C21 H18 N4 S
Title of publication	Crystal structure of 4-(5-((2-methylbenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine, C21H18N4S
Authors of publication	Sun, Guo-Xiang; Sun, Zhao-Hui; Yang, Ming-Yan; Wu, Hong-Ke
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1167 - 1168
a	18.264 ± 0.002 Å
b	11.6302 ± 0.0014 Å
c	8.9289 ± 0.001 Å
α	90°
β	101.683 ± 0.007°
γ	90°
Cell volume	1857.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0781
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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