Information card for entry 7712820

Structure parameters

• Formula: C61 H40 Ir N4 O4 S
• Calculated formula: C61 H40 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: 25.8571 ± 0.0014 Å
• b: 15.6822 ± 0.0009 Å
• c: 18.7424 ± 0.0019 Å
• α: 90°
• β: 126.919 ± 0.001°
• γ: 90°
• Cell volume: 6076.1 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No