Information card for entry 7712830

Structure parameters

• Formula: C62.25 H43.5 Cl2.5 Ir N4 O4 S
• Calculated formula: C62.25 H43.5 Cl2.5 Ir N4 O4 S
• 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: 18.7713 ± 0.0015 Å
• b: 21.0313 ± 0.0017 Å
• c: 27.802 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10975.8 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No