Information card for entry 4316913

Structure parameters

• Formula: C39 H39 F10 Ir N7 P
• Calculated formula: C39 H39 F10 Ir N7 P
• SMILES: [Ir]123(=C4N(C=CN4CCCC)CN4C=1N(C=C4)CCCC)([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: 10.373 ± 0.0001 Å
• b: 11.9777 ± 0.0002 Å
• c: 16.2198 ± 0.0003 Å
• α: 83.557 ± 0.001°
• β: 87.095 ± 0.001°
• γ: 87.474 ± 0.001°
• Cell volume: 1998.43 ± 0.05 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: 0.0467
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No