Information card for entry 7045337

Structure parameters

• Formula: C120.25 H104 Cl4.5 D4.5 F18 Ir2 N6 O6
• Calculated formula: C120.25 H104 Cl4.5 D4.5 F18 Ir2 N6 O6
• 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: 16.581 ± 0.0008 Å
• b: 17.1571 ± 0.0009 Å
• c: 19.9803 ± 0.001 Å
• α: 82.3655 ± 0.0016°
• β: 83.9971 ± 0.0017°
• γ: 89.703 ± 0.0017°
• Cell volume: 5602.5 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No