Information card for entry 4327632

Structure parameters

• Common name: 3
• Formula: C18 H24 Cl2 Cu N4 O8
• Calculated formula: C18 H24 Cl2 Cu N4 O8
• SMILES: [Cu]123([N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Copper(II) Complexes of Pyridyl-Appended Diazacycloalkanes: Synthesis, Characterization, and Application to Catalytic Olefin Aziridination
• Authors of publication: Jason A. Halfen; Joseph M. Uhan; Derek C. Fox; Mark P. Mehn; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4913 - 4920
• a: 14.143 ± 0.003 Å
• b: 17.302 ± 0.002 Å
• c: 17.97 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4397.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1393
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No