Information card for entry 4343610

Structure parameters

• Formula: C39 H27 F6 Ir N4
• Calculated formula: C39 H27 F6 Ir N4
• SMILES: [Ir]123([n]4ccccc4c4c2cccc4)([n]2c(cccc2)c2c3cccc2)N(C(=CC(=[N]1c1ccccc1)C(F)(F)F)C(F)(F)F)c1ccccc1
• Title of publication: Manipulating the Excited States of Cyclometalated Iridium Complexes with β-Ketoiminate and β-Diketiminate Ligands.
• Authors of publication: Radwan, Yousf K.; Maity, Ayan; Teets, Thomas S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 7122 - 7131
• a: 31.23 ± 0.003 Å
• b: 12.2049 ± 0.0013 Å
• c: 19.717 ± 0.002 Å
• α: 90°
• β: 122.238 ± 0.0012°
• γ: 90°
• Cell volume: 6356.7 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No