Information card for entry 7015571

Structure parameters

• Formula: C21 H22.5 Cu F6 N4 O6.5 S2
• Calculated formula: C21 H22.5 Cu F6 N4 O6.5 S2
• SMILES: [Cu]123(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C=[N]3[C@@H]3CCCC[C@H]3[N]2=Cc2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.CCO
• 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: 8.89 ± 0.0002 Å
• b: 11.479 ± 0.0003 Å
• c: 15.482 ± 0.0005 Å
• α: 111.62 ± 0.001°
• β: 101.199 ± 0.001°
• γ: 93.665 ± 0.001°
• Cell volume: 1424.81 ± 0.07 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: 0.0922
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No