Information card for entry 4070130

Structure parameters

• Common name: Ir(dfppz)2(ptp)
• Formula: C28 H17 F4 Ir N4 S
• Calculated formula: C28 H17 F4 Ir N4 S
• SMILES: [Ir]123([s]4cccc4c4ccccc14)([n]1n(ccc1)c1c(F)cc(F)cc21)[n]1n(ccc1)c1c(F)cc(F)cc31
• Title of publication: Synthesis, Characterization, and Physical Properties of Cyclometalated Iridium(III) Complexes with 2-Phenylthiophene or 2-Phenylfuran Ligands
• Authors of publication: Ren, Xiaofan; Giesen, David J.; Rajeswaran, Manju; Madaras, Marcel
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6079
• a: 22.0091 ± 0.0003 Å
• b: 12.8946 ± 0.0002 Å
• c: 17.8381 ± 0.0002 Å
• α: 90°
• β: 103.161 ± 0.001°
• γ: 90°
• Cell volume: 4929.46 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1366
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No