Information card for entry 4106370

Structure parameters

• Formula: C42 H32 B F8 Ir N8
• Calculated formula: C42 H32 B F8 Ir N8
• SMILES: [Ir]123([n]4ccc(cc4c4cc(cc[n]14)C)C)([n]1nn(cc1c1c(F)cc(F)cc21)Cc1ccccc1)[n]1nn(cc1c1c(F)cc(F)cc31)Cc1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Control of the Mutual Arrangement of Cyclometalated Ligands in Cationic Iridium(III) Complexes. Synthesis, Spectroscopy, and Electroluminescence of the Different Isomers
• Authors of publication: Jesús M. Fernández-Hernández; Cheng-Han Yang; Juan I. Beltrán; Vincent Lemaur; Federico Polo; Roland Fröhlich; Jêrôme Cornil; Luisa De Cola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10543 - 10558
• a: 10.7441 ± 0.0002 Å
• b: 12.8452 ± 0.0002 Å
• c: 16.0582 ± 0.0004 Å
• α: 99.988 ± 0.001°
• β: 99.343 ± 0.001°
• γ: 112.382 ± 0.001°
• Cell volume: 1953.68 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No