Information card for entry 1559279

Structure parameters

• Formula: C58 H53 Cl3 Cu F6 N2 O5 P3
• Calculated formula: C58 H53 Cl3 Cu F6 N2 O5 P3
• 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: 35.7359 ± 0.0009 Å
• b: 12.1275 ± 0.0002 Å
• c: 27.9938 ± 0.0007 Å
• α: 90°
• β: 112.354 ± 0.002°
• γ: 90°
• Cell volume: 11220.4 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No