Information card for entry 7703414

Structure parameters

• Formula: C52 H34 Cl12 D4 F4 Ir N5 O2
• Calculated formula: C52 H34 Cl12 D4 F4 Ir N5 O2
• Title of publication: Unusual dual-emissive heteroleptic iridium complexes incorporating TADF cyclometalating ligands.
• Authors of publication: Benjamin, Helen; Zheng, Yonghao; Kozhevnikov, Valery N.; Siddle, Jamie S.; O'Driscoll, Luke J; Fox, Mark A.; Batsanov, Andrei S.; Griffiths, Gareth C.; Dias, Fernando B.; Monkman, Andrew P.; Bryce, Martin R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 2190 - 2208
• a: 10.0759 ± 0.0005 Å
• b: 16.3073 ± 0.0008 Å
• c: 17.9412 ± 0.0008 Å
• α: 89.3872 ± 0.0015°
• β: 76.798 ± 0.0014°
• γ: 89.1792 ± 0.0015°
• Cell volume: 2869.6 ± 0.2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No