Information card for entry 4314504

Structure parameters

• Formula: C38 H30 Cl2 F2 Ir N5 O3
• Calculated formula: C38 H30 Cl2 F2 Ir N5 O3
• SMILES: [Ir]123([n]4c(c(nc5ccccc45)C)c4c2cc(F)cc4)([n]2c(c(nc4ccccc24)C)c2c3cc(F)cc2)[n]2c(cccc2)C(=O)O1.C(Cl)Cl.CO
• Title of publication: Efficient and Long-Time Stable Red Iridium(III) Complexes for Organic Light-Emitting Diodes Based on Quinoxaline Ligands
• Authors of publication: Daniel Schneidenbach; Sven Ammermann; Marc Debeaux; Andreas Freund; Mike Zöllner; Constantin Daniliuc; Peter G. Jones; Wolfgang Kowalsky; Hans-Hermann Johannes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 397 - 406
• a: 10.4887 ± 0.0006 Å
• b: 8.2755 ± 0.0003 Å
• c: 39.004 ± 0.002 Å
• α: 90°
• β: 94.325 ± 0.006°
• γ: 90°
• Cell volume: 3375.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No