Information card for entry 4088801

Structure parameters

• Formula: C35 H20 F12 Ir N3 O
• Calculated formula: C35 H20 F12 Ir N3 O
• SMILES: [Ir]123(OC(=CC(=[N]1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)([n]1c(cccc1)c1c3cccc1)[n]1c(c3c2cccc3)cccc1
• Title of publication: Fluorination of Cyclometalated Iridium β-Ketoiminate and β-Diketiminate Complexes: Extreme Redox Tuning and Ligand-Centered Excited States
• Authors of publication: Maya, Rosa A.; Maity, Ayan; Teets, Thomas S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2890
• a: 15.149 ± 0.005 Å
• b: 9.752 ± 0.003 Å
• c: 21.72 ± 0.007 Å
• α: 90°
• β: 93.764 ± 0.004°
• γ: 90°
• Cell volume: 3201.8 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No