Information card for entry 1543240

Structure parameters

• Formula: C36 H24 F10 Ir N4 O4 P
• Calculated formula: C36 H24 F10 Ir N4 O4 P
• SMILES: [Ir]123([n]4ccc(cc4c4[n]1ccc(c4)C(=O)OC)C(=O)OC)([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: 9.5479 ± 0.0005 Å
• b: 30.4524 ± 0.0013 Å
• c: 12.3038 ± 0.0005 Å
• α: 90°
• β: 95.045 ± 0.004°
• γ: 90°
• Cell volume: 3563.6 ± 0.3 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: 0.0601
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No