Information card for entry 4087259

Structure parameters

• Formula: C40 H40 Ir N3 O6 S
• Calculated formula: C40 H40 Ir N3 O6 S
• Title of publication: Color Tuning of Efficient Electroluminescence in the Blue and Green Regions Using Heteroleptic Iridium Complexes with 2-Phenoxyoxazole Ancillary Ligands
• Authors of publication: Benjamin, Helen; Liang, Jie; Liu, Yu; Geng, Yun; Liu, Xingman; Zhu, Dongxia; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 12.8946 ± 0.0005 Å
• b: 16.5103 ± 0.0007 Å
• c: 16.7577 ± 0.0007 Å
• α: 90°
• β: 96.4729 ± 0.0012°
• γ: 90°
• Cell volume: 3544.9 ± 0.3 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: 0.0241
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No