Information card for entry 4131591

Structure parameters

• Formula: C16 H28 Cl4 Cu2 N2 O2
• Calculated formula: C16 H28 Cl4 Cu2 N2 O2
• SMILES: [N]12(O[Cu]31(Cl)[Cl][Cu]1([N]4(C5CCCC4CCC5)O1)(Cl)[Cl]3)C1CCCC2CCC1
• Title of publication: Electronic Structural Analysis of Copper(II)-TEMPO/ABNO Complexes Provides Evidence for Copper(I)-Oxoammonium Character.
• Authors of publication: Walroth, Richard C.; Miles, Kelsey C.; Lukens, James T.; MacMillan, Samantha N.; Stahl, Shannon S.; Lancaster, Kyle M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 38
• Pages of publication: 13507 - 13517
• a: 6.8286 ± 0.0001 Å
• b: 13.2674 ± 0.0003 Å
• c: 11.3528 ± 0.0002 Å
• α: 90°
• β: 90.371 ± 0.001°
• γ: 90°
• Cell volume: 1028.52 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0172
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No