Information card for entry 7714139

Structure parameters

• Formula: C52.5 H37.5 F1.5 Ir N6 O7.5 S0.5
• Calculated formula: C52.5 H37.5 F1.5 Ir N6 O7.5 S0.5
• Title of publication: Rational design of efficient photosensitizers based on cyclometalated iridium(III) complexes with 2-arylbenzimidazole and aromatic 1,3-diketone ligands
• Authors of publication: Tatarin, Sergei V.; Meshcheriakova, Elizaveta A.; Kozyukhin, Sergey; Emets, Victor; Bezzubov, Stanislav
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 15.1677 ± 0.0014 Å
• b: 17.1131 ± 0.0017 Å
• c: 20.8414 ± 0.0018 Å
• α: 69.915 ± 0.003°
• β: 80.152 ± 0.003°
• γ: 72.408 ± 0.004°
• Cell volume: 4829.4 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No