Information card for entry 4088795

Structure parameters

• Formula: C47 H29 F12 Ir N4 S2
• Calculated formula: C47 H29 F12 Ir N4 S2
• 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: 12.954 ± 0.005 Å
• b: 24.222 ± 0.009 Å
• c: 13.469 ± 0.005 Å
• α: 90°
• β: 100.963 ± 0.005°
• γ: 90°
• Cell volume: 4149 ± 3 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: 0.0227
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No