Crystallography Open Database

Information card for entry 1575824

Preview

Coordinates	1575824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H28 Cl3 Ir N6 S2
Calculated formula	C42.5 H28 Cl3 Ir N6 S2
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	12.307 ± 0.004 Å
b	17.002 ± 0.003 Å
c	18.109 ± 0.004 Å
α	90°
β	96.713 ± 0.011°
γ	90°
Cell volume	3763.2 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0745
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1575824.cif