Crystallography Open Database

Information card for entry 1575823

Preview

Coordinates	1575823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H29 Cl4 Ir N6 S2
Calculated formula	C39 H29 Cl4 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	10.3899 ± 0.0006 Å
b	27.4979 ± 0.0017 Å
c	15.7602 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4502.7 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1575823.cif