Information card for entry 1553046

Structure parameters

• Formula: C44 H33 F10 Ir N11 P
• Calculated formula: C40 H27 F10 Ir N9 P
• SMILES: [Ir]123([n]4n(nc(c4)c4ccc(F)cc4)c4c2cc(F)cc4)([n]2n(nc(c2)c2ccc(F)cc2)c2c3cc(F)cc2)[n]2c(c3[n]1cccc3)cccc2.[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 9.5524 ± 0.0009 Å
• b: 13.2533 ± 0.0012 Å
• c: 18.9296 ± 0.0018 Å
• α: 101.946 ± 0.001°
• β: 101.154 ± 0.001°
• γ: 103.248 ± 0.001°
• Cell volume: 2208 ± 0.4 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: 0.0357
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No