Information card for entry 7712825

Structure parameters

• Formula: C108 H68 Cl2 Ir2 N8
• Calculated formula: C108 H68 Cl2 Ir2 N8
• 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: 22.761 ± 0.001 Å
• b: 18.6141 ± 0.0008 Å
• c: 25.971 ± 0.0011 Å
• α: 90°
• β: 110.7 ± 0.001°
• γ: 90°
• Cell volume: 10292.9 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No