Information card for entry 7712831

Structure parameters

• Formula: C143.5 H111.25 Cl2 Ir2 N11.75
• Calculated formula: C143.5 H111.25 Cl2 Ir2 N11.75
• 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: 17.2379 ± 0.001 Å
• b: 17.7094 ± 0.0011 Å
• c: 19.7481 ± 0.0012 Å
• α: 112.254 ± 0.002°
• β: 90.911 ± 0.002°
• γ: 93.085 ± 0.002°
• Cell volume: 5567.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No