Information card for entry 4343613

Structure parameters

• Formula: C43 H27 F6 Ir N4 S2
• Calculated formula: C43 H27 F6 Ir N4 S2
• SMILES: [Ir]123(c4ccccc4c4sc5ccccc5[n]24)(c2ccccc2c2sc4ccccc4[n]12)N(C(=CC(C(F)(F)F)=[N]3c1ccccc1)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: 15.178 ± 0.002 Å
• b: 15.178 ± 0.002 Å
• c: 13.65 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2723.3 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0119
• Residual factor for significantly intense reflections: 0.0119
• Weighted residual factors for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections included in the refinement: 0.0271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No