Information card for entry 7042682

Structure parameters

• Formula: C56 H56 B Cl2 Cu F4 N2 O4 P2
• Calculated formula: C56 H56 B Cl2 Cu F4 N2 O4 P2
• SMILES: [Cu]12([n]3ccc(cc3c3[n]1ccc(c3)OC)OC)[P](c1cccc3c1Oc1c(C3(C)C)cccc1[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(C)OCC.C(Cl)Cl.[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: 10.3039 ± 0.0008 Å
• b: 14.7177 ± 0.0012 Å
• c: 18.7453 ± 0.0014 Å
• α: 74.574 ± 0.003°
• β: 87.91 ± 0.003°
• γ: 74.47 ± 0.003°
• Cell volume: 2638.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No