Information card for entry 4118123

Structure parameters

• Formula: C45 H47 B Cl2 Cu F4 N5
• Calculated formula: C45 H47 B Cl2 Cu F4 N5
• SMILES: [Cu]12([n]3c(c4c(cc(C)cc4C)C)ccc4c3c3[n]2c(c2c(cc(cc2C)C)C)ccc3cc4)[n]2c(cccc2c2nc(C)cc[n]12)C.ClCCl.[B](F)(F)(F)[F-].C(CCCC)C
• Title of publication: Reversible Copper(II)/(I) Electrochemical Potential Switching Driven by Visible Light-Induced Coordinated Ring Rotation
• Authors of publication: Michihiro Nishikawa; Kuniharu Nomoto; Shoko Kume; Hiroshi Nishihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10543 - 10553
• a: 14.4589 ± 0.0016 Å
• b: 14.972 ± 0.0018 Å
• c: 21.711 ± 0.003 Å
• α: 87.903 ± 0.005°
• β: 76.771 ± 0.004°
• γ: 70.003 ± 0.004°
• Cell volume: 4294.9 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No