Information card for entry 7233548

Structure parameters

• Formula: C31 H24 Ir N3 O2
• Calculated formula: C31 H24 Ir N3 O2
• SMILES: C1COC2c3c(cccc3)O[Ir]34(c5c(c6cccc[n]36)cccc5)(c3c(c5cccc[n]45)cccc3)[N]1=2
• Title of publication: New oxazoline- and thiazoline-containing heteroleptic iridium(III) complexes for highly-efficient phosphorescent organic light-emitting devices (PhOLEDs): colour tuning by varying the electroluminescence bandwidth
• Authors of publication: Kai Chao; Kuizhan Shao; Tai Peng; Dongxia Zhu; Yue Wang; Yu Liu; Zhongmin Su; Martin R. Bryce
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2012
• Journal volume: 1
• Pages of publication: 6800 - 6806
• a: 11.734 ± 0.002 Å
• b: 9.6222 ± 0.0019 Å
• c: 22.223 ± 0.004 Å
• α: 90°
• β: 96.82 ± 0.03°
• γ: 90°
• Cell volume: 2491.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No