Information card for entry 7714147

Structure parameters

• Formula: C53 H35 F2 Ir N4 O4 S
• Calculated formula: C53 H35 F2 Ir N4 O4 S
• SMILES: [Ir]123(OC(=CC(=[O]1)c1cc(ccc1)C(=O)OC)c1sccc1)([n]1c(n(c4c1cccc4)c1ccccc1)c1c2cc(F)cc1)[n]1c2c(n(c1c1c3cc(F)cc1)c1ccccc1)cccc2
• 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: 11.387 ± 0.0009 Å
• b: 22.3107 ± 0.0018 Å
• c: 18.4099 ± 0.0014 Å
• α: 90°
• β: 102.871 ± 0.003°
• γ: 90°
• Cell volume: 4559.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No