Information card for entry 7045336

Structure parameters

• Formula: C61 H44 Cl6 F4 Ir2 N6 O2
• Calculated formula: C61 H44 Cl6 F4 Ir2 N6 O2
• 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: 10.6095 ± 0.0006 Å
• b: 11.7334 ± 0.0007 Å
• c: 12.4455 ± 0.0007 Å
• α: 96.8996 ± 0.0019°
• β: 98.3065 ± 0.0019°
• γ: 113.67 ± 0.0018°
• Cell volume: 1376.67 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No