Information card for entry 7712923

Structure parameters

• Formula: C60 H49 B Cl4 Cu F4 N5 O P2
• Calculated formula: C60 H49 B Cl4 Cu F4 N5 O P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)[n]1nc(cn1Cc1[n]2c2c(nc1C)cc1ccccc1c2)c1ccccc1.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Reaching strong absorption up to 700 nm with new benzo[g]quinoxaline-based heteroleptic copper(I) complexes for light-harvesting applications
• Authors of publication: Bruschi, Cecilia; Gui, Xin; Fuhr, Olaf; Klopper, Wim; Bizzarri, Claudia
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 14.6581 ± 0.0006 Å
• b: 15.3265 ± 0.0007 Å
• c: 16.0358 ± 0.0005 Å
• α: 62.258 ± 0.003°
• β: 79.347 ± 0.003°
• γ: 62.225 ± 0.003°
• Cell volume: 2818.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0904
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No