Information card for entry 7042706

Structure parameters

• Formula: C52 H40 Cu F6 N4 O4 P
• Calculated formula: C52 H40 Cu F6 N4 O4 P
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)c1ccc(OC)cc1)c1ccc(OC)cc1)[n]1c(ccc3ccc4ccc([n]2c4c13)c1ccc(OC)cc1)c1ccc(OC)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structural characterization, photophysical properties, DFT and TDDFT calculations, and photoredox catalysis studies of 2,9-di(aryl)-1,10-phenanthroline copper (I) complexes
• Authors of publication: Cetin, Muhammet Mustafa; Hodson, Roman T.; Hart, C. Robin; Cordes, David Bradford; Findlater, Michael; Casadonte, Dominick J.; Cozzolino, Anthony Frank; Mayer, Michael Frederick
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.724 ± 0.004 Å
• b: 14.159 ± 0.004 Å
• c: 14.164 ± 0.004 Å
• α: 63.174 ± 0.004°
• β: 61.26 ± 0.003°
• γ: 73.411 ± 0.004°
• Cell volume: 2145.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0999
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No