Crystallography Open Database

Information card for entry 8107418

Preview

Coordinates	8107418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br F3 N3 S
Calculated formula	C18 H17 Br F3 N3 S
SMILES	Brc1ccc(NC(=S)N2CCN(CC2)c2cc(ccc2)C(F)(F)F)cc1
Title of publication	Crystal structure of N-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-piperazine-1-carbothioamide, C18H17BrF3N3S
Authors of publication	Al-Sanea, Mohammad M.; Blacque, Olivier; Mohamed, Ahmed A. B.; 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	2
Pages of publication	285 - 288
a	8.638 ± 0.0002 Å
b	14.5082 ± 0.0003 Å
c	14.8 ± 0.0003 Å
α	98.177 ± 0.002°
β	97.015 ± 0.002°
γ	91.111 ± 0.002°
Cell volume	1820.89 ± 0.07 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
284527 (current)	2023-06-23	cif/ Adding structures of 8107418 via cif-deposit CGI script.	8107418.cif