Information card for entry 7233741

Structure parameters

• Common name: [(ppy)2Ir(tBuN)2CPh]
• Formula: C37 H39 Ir N4
• Calculated formula: C37 H39 Ir N4
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: Substituent effect on the electroluminescence efficiency of amidinate-ligated bis(pyridylphenyl) iridium(III) complexes
• Authors of publication: Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Zhaomin Hou
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 5317 - 5326
• a: 11.3066 ± 0.0015 Å
• b: 32.677 ± 0.004 Å
• c: 8.6138 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3182.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No