Information card for entry 1553047

Structure parameters

• Formula: C34 H23 F2 Ir N8 O
• Calculated formula: C34 H23 F2 Ir N8 O
• SMILES: [Ir]123([n]4n(nc(c4)c4ccccc4)c4ccc(F)cc24)([n]2n(nc(c2)c2ccccc2)c2ccc(F)cc32)NC(=O)c2[n]1cccc2
• Title of publication: Synthesis and characterization of N-2-aryl-1,2,3-triazole based iridium complexes as photocatalysts with tunable photoredox potential
• Authors of publication: Cai, Rong; Yan, Wuming; Bologna, Matthew G.; de Silva, Kaushalya; Ma, Zhao; Finklea, Harry O.; Petersen, Jeffrey L.; Li, Minyong; Shi, Xiaodong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 141
• a: 11.0054 ± 0.0012 Å
• b: 14.2851 ± 0.0015 Å
• c: 21.789 ± 0.002 Å
• α: 71.698 ± 0.002°
• β: 89.997 ± 0.002°
• γ: 67.306 ± 0.002°
• Cell volume: 2971.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No