Information card for entry 4348462

Structure parameters

• Formula: C56 H60 Cl8 Ir N3 O10 S2
• Calculated formula: C56 H60 Cl8 Ir N3 O10 S2
• Title of publication: Sulfonyl-Substituted Heteroleptic Cyclometalated Iridium(III) Complexes as Blue Emitters for Solution-Processable Phosphorescent Organic Light-Emitting Diodes.
• Authors of publication: Benjamin, Helen; Zheng, Yonghao; Batsanov, Andrei S.; Fox, Mark A.; Al-Attar, Hameed A; Monkman, Andrew P.; Bryce, Martin R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8612 - 8627
• a: 14.6522 ± 0.0009 Å
• b: 15.5667 ± 0.001 Å
• c: 15.8059 ± 0.001 Å
• α: 92.497 ± 0.003°
• β: 106.093 ± 0.002°
• γ: 117.601 ± 0.002°
• Cell volume: 3006.4 ± 0.3 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: 0.0731
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No