Information card for entry 4316912

Structure parameters

• Formula: C33 H27 F10 Ir N7 P
• Calculated formula: C33 H27 F10 Ir N7 P
• SMILES: [Ir]123(=C4N(C=CN4CN4C=CN(C=14)C)C)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Iridium Metal Complexes Containing N-Heterocyclic Carbene Ligands for Blue-Light-Emitting Electrochemical Cells
• Authors of publication: Cheng-Han Yang; Juan Beltran; Vincent Lemaur; Jérôme Cornil; David Hartmann; Wiebke Sarfert; Roland Fröhlich; Claudia Bizzarri; Luisa De Cola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9891 - 9901
• a: 10.2009 ± 0.0002 Å
• b: 13.0257 ± 0.0003 Å
• c: 14.7272 ± 0.0003 Å
• α: 96.963 ± 0.001°
• β: 110.194 ± 0.001°
• γ: 103.789 ± 0.001°
• Cell volume: 1738.62 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No