Information card for entry 4022219

Structure parameters

• Formula: C74 H56 Cu2 F6 N4 O6 S2
• Calculated formula: C74 H56 Cu2 F6 N4 O6 S2
• SMILES: [Cu]([N](c1c(c2c([N]([Cu]3)=Cc4ccc5ccccc5c4)cccc2C)c(ccc1)C)=Cc1ccc2ccccc2c1)[N](c1c(c2c([N]3=Cc3ccc4ccccc4c3)cccc2C)c(ccc1)C)=Cc1ccc2ccccc2c1.S(=O)(=O)(C(F)(F)F)[O-].C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Enantioselective Aziridination Using Copper Complexes of Biaryl Schiff Bases
• Authors of publication: Kevin M. Gillespie; Christopher J. Sanders; Paul O'Shaughnessy; Ian Westmoreland; Christopher P. Thickitt; Peter Scott
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 3450 - 3458
• a: 13.309 ± 0.003 Å
• b: 16.309 ± 0.003 Å
• c: 16.933 ± 0.004 Å
• α: 67.822 ± 0.001°
• β: 68.792 ± 0.001°
• γ: 77.318 ± 0.001°
• Cell volume: 3158.2 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No