Information card for entry 7706280

Structure parameters

• Formula: C62 H48 Cl4 Cu2 F6 N12 O6 S2
• Calculated formula: C62 H48 Cl4 Cu2 F6 N12 O6 S2
• SMILES: [Cu]12[Cu](c3[n+](nn(c3c3ccccc3)c3ccccc3)Cn3n[n+](c4ccccc4)c(c4ccccc4)c13)c1[n+](nn(c3ccccc3)c1c1ccccc1)C[n+]1nn(c3ccccc3)c(c21)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl
• Title of publication: Copper(I) complexes bearing mesoionic carbene ligands: influencing the activity in catalytic halo-click reactions.
• Authors of publication: Suntrup, Lisa; Beerhues, Julia; Etzold, Oliver; Sarkar, Biprajit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 43
• Pages of publication: 15504 - 15510
• a: 12.651 ± 0.005 Å
• b: 14.796 ± 0.005 Å
• c: 18.256 ± 0.005 Å
• α: 81.941 ± 0.005°
• β: 84.184 ± 0.005°
• γ: 74.672 ± 0.005°
• Cell volume: 3255.7 ± 1.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No