Information card for entry 4074986

Structure parameters

• Formula: C62 H44 Cl4 F6 Ir N2 O P
• Calculated formula: C62 H44 Cl4 F6 Ir N2 O P
• SMILES: [Ir]123([P](CC(O1)(C(F)(F)F)C(F)(F)F)(c1ccccc1)c1ccccc1)([n]1ccc(cc1c1c2cc2c4c1ccc1c4c(cc2)ccc1)C)[n]1ccc(cc1c1c3cc2c3c1ccc1c3c(cc2)ccc1)C.ClCCl.ClCCl
• 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: 20.4653 ± 0.0019 Å
• b: 12.1974 ± 0.0011 Å
• c: 22.708 ± 0.002 Å
• α: 90°
• β: 112.026 ± 0.002°
• γ: 90°
• Cell volume: 5254.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No