Information card for entry 7712819

Structure parameters

• Formula: C58.4 H39.8 Cl2.8 Ir N4 O4 S3
• Calculated formula: C58.4 H39.8 Cl2.8 Ir N4 O4 S3
• 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: 10.4137 ± 0.0004 Å
• b: 15.4601 ± 0.0007 Å
• c: 17.0359 ± 0.0007 Å
• α: 87.025 ± 0.002°
• β: 74.003 ± 0.001°
• γ: 77.281 ± 0.001°
• Cell volume: 2571.71 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No