Information card for entry 4315796

Structure parameters

• Formula: C58.5 H54.5 Cl3 F6 Ir N4 P
• Calculated formula: C58.365 H54.477 Cl2.804 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: 12.355 ± 0.005 Å
• b: 15.554 ± 0.006 Å
• c: 15.806 ± 0.009 Å
• α: 101.47 ± 0.04°
• β: 108.32 ± 0.04°
• γ: 95.42 ± 0.04°
• Cell volume: 2785 ± 2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No