Crystallography Open Database

Information card for entry 1575825

Preview

Coordinates	1575825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H31 Cl2 Ir N6 S4
Calculated formula	C50 H31 Cl2 Ir N6 S4
Title of publication	Unusual “mesoionic” N^S biscyclometallated iridium(III) polypyridine complexes as photosensitisers for photodynamic therapy and type II immunogenic cell death inducers
Authors of publication	Shum, Justin; Leung, Kam Keung; Huang, Lili; Lee, Lawrence Cho-Cheung; Chiang, Michael Wai-Lun; Yarshova, Maryana; Cheng, Lin; PAN, Yi; Yiu, Shek-Man; Lau, Kai Chung; Tang, Ben Zhong; Lo, Kenneth Kam-Wing
Journal of publication	Chemical Science
Year of publication	2025
a	13.7189 ± 0.0002 Å
b	17.4229 ± 0.0003 Å
c	19.5329 ± 0.0004 Å
α	90°
β	110.428 ± 0.001°
γ	90°
Cell volume	4375.2 ± 0.14 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
302181 (current)	2025-09-19	cif/ Adding structures of 1575823, 1575824, 1575825 via cif-deposit CGI script.	1575825.cif