Crystallography Open Database

Information card for entry 8107348

Preview

Coordinates	8107348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 F3 N3 S
Calculated formula	C14 H18 F3 N3 S
Title of publication	Crystal structure of N-ethyl-4-[3-(trifluoromethyl)-phenyl]piperazine-1-carbothioamide, C14H18F3N3S
Authors of publication	Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Shaalan, Nora H.; Tiekink, Edward R. T.; El-Emam, Ali A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	45 - 47
a	4.61919 ± 0.00004 Å
b	29.1507 ± 0.0003 Å
c	11.27803 ± 0.0001 Å
α	90°
β	94.4768 ± 0.0008°
γ	90°
Cell volume	1513.98 ± 0.02 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	5
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	0.0603
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284451 (current)	2023-06-12	cif/ Adding structures of 8107348 via cif-deposit CGI script.	8107348.cif