Information card for entry 7714136

Structure parameters

• Formula: C59 H45 Ir N4 O8
• Calculated formula: C59 H45 Ir N4 O8
• 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: 29.2455 ± 0.0014 Å
• b: 13.7868 ± 0.0007 Å
• c: 12.798 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5160.2 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 30
• Hermann-Mauguin space group symbol: P n c 2
• Hall space group symbol: P 2 -2bc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No