Information card for entry 4022217

Structure parameters

• Formula: C39 H42 B Cl2 Cu F4 N4
• Calculated formula: C39 H42 B Cl2 Cu F4 N4
• SMILES: [Cu]1([N](=Cc2c(cc(cc2C)C)C)c2cccc(c2c2c(cccc2[N]1=Cc1c(cc(cc1C)C)C)C)C)([N]#CC)[N]#CC.C(Cl)Cl.[B](F)(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: 9.0255 ± 0.0009 Å
• b: 14.6531 ± 0.0015 Å
• c: 15.6437 ± 0.0016 Å
• α: 99.7 ± 0.002°
• β: 96.215 ± 0.002°
• γ: 101.893 ± 0.002°
• Cell volume: 1973.5 ± 0.3 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: 0.2221
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No