Crystallography Open Database

Information card for entry 8107289

Preview

Coordinates	8107289.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-((2,4-dichlorobenzyl)thio)-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo [4,3-c]pyrimidine
Formula	C14 H9 Cl2 F3 N4 S
Calculated formula	C14 H9 Cl2 F3 N4 S
Title of publication	Crystal structure of 3-((2,4-dichlorobenzyl)thio)-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo [4,3-c]pyrimidine, C14H9Cl2F3N4S
Authors of publication	Lan, Wen-Jun; Liu, Chun-Yi; Luo, Yan-Bi; Fei, Qiang; Wu, Wen-Neng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1047 - 1048
a	11.6567 ± 0.0003 Å
b	4.8048 ± 0.0001 Å
c	28.1051 ± 0.0007 Å
α	90°
β	101.336 ± 0.002°
γ	90°
Cell volume	1543.4 ± 0.06 Å³
Cell temperature	250.01 ± 0.1 K
Ambient diffraction temperature	250.01 ± 0.1 K
Number of distinct elements	6
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	0.0374
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284128 (current)	2023-06-01	cif/ Adding structures of 8107289 via cif-deposit CGI script.	8107289.cif