Information card for entry 7714108

Structure parameters

• Formula: C21 H18 Cu F6 N4 O8 S2
• Calculated formula: C21 H18 Cu F6 N4 O8 S2
• SMILES: [Cu]12([n]3c([nH]c4ccccc34)c3c([N]2=Cc2[n]1cccc2)cccc3)([OH2])[OH2].C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Copper–complexes for Chemoselective N-arylation of Arylamines and Sulfanilamides via Chan-Evans-Lam Cross-Coupling
• Authors of publication: Raju, Selvam; Teimouri, Mohsen; Adhikari, Bhupendra; Donnadieu, Bruno; Stokes, Sean L.; Emerson, Joseph
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.8701 ± 0.0007 Å
• b: 11.584 ± 0.0011 Å
• c: 14.7103 ± 0.0013 Å
• α: 100.26 ± 0.003°
• β: 90.7 ± 0.003°
• γ: 97.224 ± 0.003°
• Cell volume: 1308.4 ± 0.2 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: 0.0614
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No