Crystallography Open Database

Information card for entry 1575989

Preview

Coordinates	1575989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cu N2 O2 S2
Calculated formula	C12 H12 Cu N2 O2 S2
Title of publication	Copper pyrithione complexes with endoplasmic reticulum localisation showing anticancer activity <i>via</i> ROS generation.
Authors of publication	Mishra, Atreyee; Black, Dominic J.; Bradford, Thomas S.; Djoko, Karrera Y.; Hofmann, Benjamin J.; Hunter, Jamie J.; Lord, Rianne M.; Pal, Robert; Smart, Harvey J.; Stringer, Tameryn; Walton, James W.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	44
Pages of publication	21104 - 21110
a	4.1289 ± 0.0003 Å
b	7.5872 ± 0.0005 Å
c	10.9528 ± 0.0007 Å
α	72.074 ± 0.003°
β	89.98 ± 0.003°
γ	83.141 ± 0.003°
Cell volume	323.88 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0471
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303590 (current)	2025-11-29	cif/ Updating files of 1575988, 1575989, 1575990, 1575991, 1575992, 1575993 Original log message: Adding full bibliography for 1575988--1575993.cif.	1575989.cif
302864	2025-10-16	cif/ Adding structures of 1575988, 1575989, 1575990, 1575991, 1575992, 1575993 via cif-deposit CGI script.	1575989.cif