Information card for entry 4102862

Structure parameters

• Formula: C36 H52 B2 Cu2 F8 N8 O4
• Calculated formula: C36 H52 B2 Cu2 F8 N8 O4
• SMILES: [B](F)(F)(F)[F-].N1(c2[n]([Cu]34(O1)[n]1c(cccc1)N(C(C)(C)C)[O]3[Cu]13([n]5c(N(O3)C(C)(C)C)cccc5)[n]3c(cccc3)N(C(C)(C)C)[O]41)cccc2)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Ferro- and Antiferromagnetic Coupling Switch Accompanied by Twist Deformation around the Copper(II) and Nitroxide Coordination Bond
• Authors of publication: Atsushi Okazawa; Daisuke Hashizume; Takayuki Ishida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11516 - 11524
• a: 20.012 ± 0.001 Å
• b: 17.27 ± 0.001 Å
• c: 12.711 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4393 ± 0.5 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 7
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.6869 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No