Information card for entry 7015572

Structure parameters

• Formula: C22 H21 Cu F9 N4 O7 S2
• Calculated formula: C22 H21 Cu F9 N4 O7 S2
• SMILES: [Cu]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C=[N]3[C@@H]3CCCC[C@H]3[N]2=Cc2[n]1cccc2.FC(F)(F)CO
• Title of publication: When is an imine not an imine? Unusual reactivity of a series of Cu(II) imine-pyridine complexes and their exploitation for the Henry reaction.
• Authors of publication: Cooper, Christine J.; Jones, Matthew D.; Brayshaw, Simon K.; Sonnex, Benjamin; Russell, Mark L.; Mahon, Mary F.; Allan, David R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3677 - 3682
• a: 9.545 ± 0.0008 Å
• b: 11.426 ± 0.001 Å
• c: 13.698 ± 0.0012 Å
• α: 78.636 ± 0.006°
• β: 83.184 ± 0.005°
• γ: 88.992 ± 0.005°
• Cell volume: 1454.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No