Information card for entry 7045341

Structure parameters

• Formula: C60 H38 F8 Ir2 N6 O4
• Calculated formula: C60 H38 F8 Ir2 N6 O4
• 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: 11.7982 ± 0.0005 Å
• b: 23.4916 ± 0.001 Å
• c: 19.1919 ± 0.0008 Å
• α: 90°
• β: 101.136 ± 0.0014°
• γ: 90°
• Cell volume: 5219 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No