Information card for entry 7042685

Structure parameters

• Formula: C49 H40 B Cu F4 N2 O P2
• Calculated formula: C49 H40 B Cu F4 N2 O P2
• SMILES: [Cu]12([P](c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1c1[n]2cccc1.[B](F)(F)(F)[F-]
• Title of publication: σ-Hammett Parameter: a Strategy to Enhance Both Photo- and Electro-luminescence Features of Heteroleptic Copper(I) Complexes
• Authors of publication: Costa, Rubén D.; Viciano-Chumillas, Marta; Cano, Joan; wEBER, Michael D; Armentano, Donatella
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.5556 ± 0.0008 Å
• b: 21.7911 ± 0.0016 Å
• c: 19.1037 ± 0.0014 Å
• α: 90°
• β: 96.636 ± 0.004°
• γ: 90°
• Cell volume: 4364.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No