Information card for entry 4074987

Structure parameters

• Formula: C66 H50 F6 Ir N2 O3 P
• Calculated formula: C66 H40 F6 Ir N2 O3 P
• Title of publication: Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
• Authors of publication: Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1461 - 1471
• a: 20.579 ± 0.003 Å
• b: 12.2266 ± 0.0019 Å
• c: 22.819 ± 0.004 Å
• α: 90°
• β: 113.766 ± 0.003°
• γ: 90°
• Cell volume: 5254.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No