Information card for entry 1559280

Structure parameters

• Formula: C57 H40 Cu F18 N2 O P3
• Calculated formula: C57 H40 Cu F18 N2 O P3
• SMILES: [Cu]12([P](c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P]1(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ligand electronic fine-tuning and its repercussion on the photocatalytic activity and mechanistic pathways of the copper-photocatalysed aza-Henry reaction
• Authors of publication: Li, Chenfei; Dickson, Robert; Rockstroh, Nils; Rabeah, Jabor; Cordes, David B.; Slawin, Alexandra M. Z.; Hünemörder, Paul; Spannenberg, Anke; Bühl, Michael; Mejía, Esteban; Zysman-Colman, Eli; Kamer, Paul C. J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 7745 - 7756
• a: 11.4434 ± 0.0001 Å
• b: 20.2661 ± 0.0002 Å
• c: 27.9804 ± 0.0004 Å
• α: 90°
• β: 99.805 ± 0.001°
• γ: 90°
• Cell volume: 6394.24 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0798
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No