Information card for entry 1558254

Structure parameters

• Formula: C60.5 H61 B2 Cl2 F2 Ir N6
• Calculated formula: C60.5 H61 B2 Cl2 F2 Ir N6
• Title of publication: Development of tethered dual catalysts: synergy between photo- and transition metal catalysts for enhanced catalysis.
• Authors of publication: Wang, Danfeng; Malmberg, Robert; Pernik, Indrek; Prasad, Shyamal K. K.; Roemer, Max; Venkatesan, Koushik; Schmidt, Timothy W.; Keaveney, Sinead T.; Messerle, Barbara A.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 6256 - 6267
• a: 16.4813 ± 0.0008 Å
• b: 27.568 ± 0.0013 Å
• c: 12.5577 ± 0.0007 Å
• α: 90°
• β: 104.255 ± 0.002°
• γ: 90°
• Cell volume: 5530 ± 0.5 ų
• Cell temperature: 149.62 K
• Ambient diffraction temperature: 149.62 K
• Number of distinct elements: 7
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No