Information card for entry 7708686

Structure parameters

• Formula: C51 H44 Cu F6 N2 O P3
• Calculated formula: C51 H44 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3ccccc3)(c3c4Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5C(c4ccc3)(C)C)c1ccccc1)[n]1c(cccc1c1[n]2c(C)ccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A counterion study of a series of [Cu(P^P)(N^N)][A] compounds with bis(phosphane) and 6-methyl and 6,6'-dimethyl-substituted 2,2'-bipyridine ligands for light-emitting electrochemical cells
• Authors of publication: Meyer, Marco; Mardegan, Lorenzo; Tordera, Daniel; Prescimone, Alessandro; Sessolo, Michele; Bolink, Henk J.; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 19.764 ± 0.0003 Å
• b: 19.7573 ± 0.0003 Å
• c: 22.6092 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8828.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No