Information card for entry 7203162

Structure parameters

• Chemical name: bis(9,9,-dihexyl-2-pyridin-2-yl)fluorene-C^2^,N')- dimethylsulphoxide iridium(III) isocyanate, bis-dimethylsulphoxide solvate
• Formula: C67 H90 Ir N3 O4 S3
• Calculated formula: C67 H90 Ir N3 O4 S3
• Title of publication: Bridged diiridium complexes for electrophosphorescent OLEDs: synthesis, X-ray crystal structures, photophysics, and devices
• Authors of publication: Bettington, Sylvia; Tavasli, Mustafa; Bryce, Martin R.; Batsanov, Andrei S.; Thompson, Amber L.; Al Attar, Hameed A.; Dias, Fernando B.; Monkman, Andrew P.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 1046
• a: 14.403 ± 0.004 Å
• b: 15.041 ± 0.004 Å
• c: 16.055 ± 0.004 Å
• α: 77.58 ± 0.01°
• β: 70.27 ± 0.01°
• γ: 79.47 ± 0.01°
• Cell volume: 3174.2 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No