Information card for entry 1505732

Structure parameters

• Formula: C43 H43 F4 Ir N5 O3 P
• Calculated formula: C43 H43 F4 Ir N5 O3 P
• SMILES: [Ir]12([P](OCCOC)(c3ccccc3)c3ccccc3)([n]3c(c4c1cc(F)cc4F)cc(N(C)C)cc3)([n]1c(c3c2cc(F)cc3F)cc(N(C)C)cc1)C#N.OC
• Title of publication: Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.
• Authors of publication: Lyu, Yi-Yeol; Byun, Younghun; Kwon, Ohyun; Han, Eunsil; Jeon, Woo Sung; Das, Rupasree Ragini; Char, Kookheon
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 21
• Pages of publication: 10303 - 10314
• a: 13.41 ± 0.002 Å
• b: 14.547 ± 0.002 Å
• c: 21.17 ± 0.004 Å
• α: 90°
• β: 103.798 ± 0.003°
• γ: 90°
• Cell volume: 4010.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No