Information card for entry 4131590

Structure parameters

• Formula: C16 H28 Br4 Cu2 N2 O2
• Calculated formula: C16 H28 Br4 Cu2 N2 O2
• SMILES: [Br]1[Cu]2([N]3(C4CCCC3CCC4)O2)([Br][Cu]21([N]1(C3CCCC1CCC3)O2)Br)Br
• 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: 6.81 ± 0.0014 Å
• b: 13.68 ± 0.003 Å
• c: 11.66 ± 0.002 Å
• α: 90°
• β: 90.35 ± 0.03°
• γ: 90°
• Cell volume: 1086.2 ± 0.4 ų
• Cell temperature: 100 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: 0.0371
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No