Information card for entry 7712832

Structure parameters

• Formula: C84 H55 Cl13 Ir2 N6
• Calculated formula: C84 H55 Cl13 Ir2 N6
• SMILES: [Ir]123([Cl][Ir]4([Cl]1)([Cl]2)(Cl)[n]1c(n(c2c1cccc2)c1ccccc1)c1cc2ccccc2c2c1c4ccc2)([n]1c(n(c2ccccc2)c2c1cccc2)c1cc2c(c4cccc3c14)cccc2)[n]1c(n(c2ccccc12)c1ccccc1)c1c2c(c3c(c1)cccc3)cccc2.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Tailoring the π-system of benzimidazole ligands towards stable light-harvesting cyclometalated iridium(III) complexes
• Authors of publication: Tatarin, Sergei V.; Smirnov, Daniil E.; Taydakov, Ilya V.; Metlin, Mikhail T.; Emets, Victor; Bezzubov, Stanislav
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 19.5439 ± 0.0006 Å
• b: 17.494 ± 0.0006 Å
• c: 22.5983 ± 0.0007 Å
• α: 90°
• β: 98.773 ± 0.001°
• γ: 90°
• Cell volume: 7636 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No