Information card for entry 1575825

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, Peter Kam-Keung; Huang, Lili; Lee, Lawrence Cho-Cheung; Yarshova, Maryana; Cheng, Lin; Pan, Yi; Chiang, Michael Wai-Lun; Yiu, Ken Shek-Man; Lau, Kai-Chung; Tang, Ben Zhong; Lo, Kenneth Kam-Wing
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 20931 - 20941
• 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 ų
• 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 Fobs: No