Information card for entry 7234715

Structure parameters

• Formula: C51 H44 Cu F6 N2 O P3
• Calculated formula: C51 H44 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3cccc4c3Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3C4(C)C)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2c(ccc3)C)cccc1C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.352 ± 0.0007 Å
• b: 14.0919 ± 0.0009 Å
• c: 14.8225 ± 0.001 Å
• α: 89.24 ± 0.002°
• β: 68.865 ± 0.002°
• γ: 88.481 ± 0.002°
• Cell volume: 2210.9 ± 0.2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.1386
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8779
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No