Information card for entry 1543242

Structure parameters

• Formula: C35 H24 Cl2 F6 Ir N6 P
• Calculated formula: C35 H24 Cl2 F6 Ir N6 P
• SMILES: [Ir]123([n]4c(cc(cc4)C#N)c4[n]1ccc(c4)C#N)([n]1c(cccc1)c1ccccc31)[n]1c(cccc1)c1ccccc21.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands
• Authors of publication: Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 13
• Pages of publication: 7284
• a: 12.246 ± 0.0007 Å
• b: 13.3943 ± 0.0009 Å
• c: 22.4079 ± 0.0012 Å
• α: 90°
• β: 105.858 ± 0.006°
• γ: 90°
• Cell volume: 3535.6 ± 0.4 ų
• Cell temperature: 295 ± 0.2 K
• Ambient diffraction temperature: 295 ± 0.2 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: 0.0561
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No