Information card for entry 4340500

Structure parameters

• Common name: 00344
• Formula: C26 H40 Cl2 Cu2 F12 N6 P2
• Calculated formula: C26 H40 Cl2 Cu2 F12 N6 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Cu]123([Cl][Cu]45([Cl]1)[N]1(C)CCC[N]4(CCC1)Cc1[n]5cccc1)[N]1(C)CCC[N]2(CCC1)Cc1[n]3cccc1
• Title of publication: Enhanced Reactivity of Copper Catalysts for Olefin Aziridination by Manipulation of Ligand Denticity
• Authors of publication: Halfen, Jason A.; Fox, Derek C.; Mehn, Mark P.; Que, Lawrence
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Journal issue: 20
• Pages of publication: 5060
• a: 22.017 ± 0.004 Å
• b: 7.356 ± 0.001 Å
• c: 23.263 ± 0.004 Å
• α: 90°
• β: 114.744 ± 0.003°
• γ: 90°
• Cell volume: 3421.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No