Information card for entry 1543241

Structure parameters

• Formula: C32 H18 F12 Ir N4 P
• Calculated formula: C32 H18 F12 Ir N4 P
• SMILES: [Ir]123([n]4ccc(F)cc4c4[n]1ccc(F)c4)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.9615 ± 0.0005 Å
• b: 24.4176 ± 0.0008 Å
• c: 14.2131 ± 0.0006 Å
• α: 90°
• β: 97.634 ± 0.005°
• γ: 90°
• Cell volume: 3426.5 ± 0.3 ų
• Cell temperature: 295 ± 0.2 K
• Ambient diffraction temperature: 295 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No