Information card for entry 7234716

Structure parameters

• Formula: C52 H50 Cu F6 N2 O2 P3
• Calculated formula: C52 H50 Cu F6 N2 O2 P3
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2c(ccc3)CC)cccc1.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Shine bright or live long: substituent effects in [Cu(N/Ν)(P/Π)]±based light-emitting electrochemical cells where N/Ν is a 6-substituted 2,2'-bipyridine
• Authors of publication: Sarah Keller; Antonio Pertegas; Giulia Longo; Laura Martinez; Jesus Cerda; Jose M. Junquera-Hernandez; Alessandro Prescimone; Edwin C. Constable; Catherine E. Housecroft; Enrique Orti; Henk J. Bolink
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3857 - 3871
• a: 9.8765 ± 0.001 Å
• b: 14.2651 ± 0.0015 Å
• c: 18.6704 ± 0.0019 Å
• α: 103.932 ± 0.003°
• β: 95.012 ± 0.003°
• γ: 107.013 ± 0.003°
• Cell volume: 2405.8 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No