Information card for entry 4315797

Structure parameters

• Formula: C50 H37 Cl F6 Ir N4 P
• Calculated formula: C50 H37 Cl F6 Ir N4 P
• Title of publication: Role of Substitution on the Photophysical Properties of 5,5'-Diaryl-2,2'-bipyridine (bpy*) in [Ir(ppy)2(bpy*)]PF6 Complexes: A Combined Experimental and Theoretical Study
• Authors of publication: Sébastien Ladouceur; Daniel Fortin; Eli Zysman-Colman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5625 - 5641
• a: 10.762 ± 0.004 Å
• b: 25.444 ± 0.01 Å
• c: 31.929 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8743 ± 6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.18
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No