Information card for entry 7233130

Structure parameters

• Formula: C54 H42 Ir N3 O3
• Calculated formula: C54 H42 Ir N3 O3
• SMILES: c1c(ccc2c3c(cc(cc3)Oc3ccccc3)[Ir]34(c5c(c6ccc(c[n]36)C)ccc(c5)Oc3ccccc3)(c3c(c5ccc(c[n]45)C)ccc(c3)Oc3ccccc3)[n]12)C
• Title of publication: Highly efficient iridium(III) phosphors with phenoxy-substituted ligands and their high-performance OLEDs
• Authors of publication: Guiping Tan; Shuming Chen; Ning Sun; Yanhu Li; Daniel Fortin; Wai-Yeung Wong; Hoi-Sing Kwok; Dongge Ma; Hongbin Wu; Lixiang Wang; Pierre D. Harvey
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 808 - 821
• a: 10.7639 ± 0.0006 Å
• b: 28.0012 ± 0.0015 Å
• c: 14.6392 ± 0.0008 Å
• α: 90°
• β: 90.031 ± 0.01°
• γ: 90°
• Cell volume: 4412.3 ± 0.4 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: 0.0455
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No