Information card for entry 1516442

Structure parameters

• Formula: C48 H39 B Cu F4 N3 O P2 S
• Calculated formula: C48 H39 B Cu F4 N3 O P2 S
• SMILES: [Cu]12([P](c3ccccc3)(c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)c1ccccc1)[n]1c(c3[n]2c2ccccc2n3CC)csc1.[B](F)(F)(F)[F-]
• Title of publication: Realization of High-Energy Emission from [Cu(N−N)(P−P)]+Complexes for Organic Light-Emitting Diode Applications
• Authors of publication: Zhang, Liming; Li, Bin; Su, Zhongmin
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 31
• Pages of publication: 13968
• a: 12.3282 ± 0.0017 Å
• b: 12.4191 ± 0.0017 Å
• c: 17.625 ± 0.002 Å
• α: 70.167 ± 0.003°
• β: 78 ± 0.003°
• γ: 68.64 ± 0.002°
• Cell volume: 2353.1 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1653
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.3149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No