Information card for entry 7045342

Structure parameters

• Formula: C58 H32 F10 Ir2 N6 O2
• Calculated formula: C58 H32 F10 Ir2 N6 O2
• SMILES: O1C(c2c(c(c(F)c(F)c2F)F)F)=[N]2[Ir]34(OC(=[N]2[Ir]251(c1ccccc1c1cccc[n]51)[n]1c(c5c2cccc5)cccc1)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1c1cccc[n]31)[n]1c(c2c4cccc2)cccc1
• Title of publication: Sky-blue emitting bridged diiridium complexes: beneficial effects of intramolecular π‒π stacking
• Authors of publication: Congrave, Daniel G.; Hsu, Yu-Ting; Batsanov, Andrei S.; Beeby, Andrew; Bryce, Martin R.
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 32.9387 ± 0.0017 Å
• b: 32.9387 ± 0.0017 Å
• c: 8.6913 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9429.7 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No