Information card for entry 4088800

Structure parameters

• Formula: C37 H22 F6 Ir N3 O S2
• Calculated formula: C37 H22 F6 Ir N3 O S2
• SMILES: O1[Ir]23([n]4c(sc5c4cccc5)c4c2cccc4)([n]2c(sc4c2cccc4)c2c3cccc2)[N](=C(C(F)(F)F)C=C1C(F)(F)F)c1ccccc1
• 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: 11.081 ± 0.004 Å
• b: 17.11 ± 0.005 Å
• c: 17.776 ± 0.006 Å
• α: 90°
• β: 100.234 ± 0.004°
• γ: 90°
• Cell volume: 3316.6 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0193
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No