Crystallography Open Database

Information card for entry 8106266

Preview

Coordinates	8106266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N6 S
Calculated formula	C17 H14 N6 S
SMILES	S=C1N(c2ccccc2)C(=NN1)Cn1cc(nn1)c1ccccc1
Title of publication	Crystal structure of 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione, C17H14N6S
Authors of publication	Aouad, Mohamed Reda; Messali, Mouslim; Rezki, Nadjet; Shivalingegowda, Naveen; Warad, Ismail
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	697 - 698
a	7.3832 ± 0.0003 Å
b	14.4702 ± 0.0007 Å
c	15.2806 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1632.52 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0359
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279587 (current)	2022-11-28	cif/ Adding structures of 8106266 via cif-deposit CGI script.	8106266.cif