Information card for entry 7135141

Structure parameters

• Formula: C40.5 H30 Cl6 Ir N5 S2
• Calculated formula: C39 H27 Cl3 Ir N5 S2
• Title of publication: Cyclometallated Iridium(III) Complexes: Ligand-Driven Selectivity for Chemotherapy and Photodynamic Therapy
• Authors of publication: Fernández-Moreira, Vanesa; Morales-Pioz, Eva; Redrado, Marta; Benedí Visiedo, Andrea; de Aquino, Araceli; García-Orduña, Pilar; Royo-Cañas, María; Godino, Javier; Marzo, Isabel; Rodriguez, Laura; Gimeno, M. Concepción
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 13.353 ± 0.002 Å
• b: 15.201 ± 0.002 Å
• c: 20.751 ± 0.003 Å
• α: 90°
• β: 91.064 ± 0.006°
• γ: 90°
• Cell volume: 4211.3 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No