Information card for entry 4089200

Structure parameters

• Formula: C62 H38 F12 Ir2 N6 O2
• Calculated formula: C62 H38 F12 Ir2 N6 O2
• SMILES: [Ir]123([N]4=C(O[Ir]56([N]4=C(O2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)([n]2c(c4c5cccc4)cccc2)[n]2c(c4c6cccc4)cccc2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)([n]2c(c4c1cccc4)cccc2)[n]1c(c2c3cccc2)cccc1
• Title of publication: Synthesis, Diastereomer Separation, and Optoelectronic and Structural Properties of Dinuclear Cyclometalated Iridium(III) Complexes with Bridging Diarylhydrazide Ligands
• Authors of publication: Congrave, Daniel G.; Hsu, Yu-ting; Batsanov, Andrei S.; Beeby, Andrew; Bryce, Martin R.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 5
• Pages of publication: 981
• a: 10.1462 ± 0.0005 Å
• b: 22.4652 ± 0.0011 Å
• c: 23.7388 ± 0.0012 Å
• α: 90°
• β: 96.0515 ± 0.0016°
• γ: 90°
• Cell volume: 5380.8 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No