Information card for entry 7240743

Structure parameters

• Formula: C53 H44 Cu F6 N2 O P3
• Calculated formula: C53 H44 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3c4Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5C(c4ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1c3c4[n]2cccc4ccc3ccc1CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The shiny side of copper: bringing copper(i) light-emitting electrochemical cells closer to application
• Authors of publication: Keller, Sarah; Prescimone, Alessandro; La Placa, Maria-Grazia; Junquera-Hernández, José M.; Bolink, Henk J.; Constable, Edwin C.; Sessolo, Michele; Ortí, Enrique; Housecroft, Catherine E.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 22631 - 22644
• a: 10.5631 ± 0.0008 Å
• b: 21.3906 ± 0.0016 Å
• c: 20.2696 ± 0.0015 Å
• α: 90°
• β: 93.185 ± 0.003°
• γ: 90°
• Cell volume: 4572.9 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No