Information card for entry 7022300

Structure parameters

• Formula: C25 H18 B Cu F4 N5 O
• Calculated formula: C25 H18 B Cu F4 N5 O
• SMILES: [Cu]12(C#N)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[B](F)(F)(F)[F-].O
• Title of publication: C-C bond cleavage in acetonitrile by copper(II)-bipyridine complexes and in situ formation of cyano-bridged mixed-valent copper complexes.
• Authors of publication: Xu, Feng; Tao, Tao; Zhang, Kun; Wang, Xiao-Xu; Huang, Wei; You, Xiao-Zeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3631 - 3645
• a: 10.0341 ± 0.0013 Å
• b: 11.5133 ± 0.0015 Å
• c: 12.2062 ± 0.0016 Å
• α: 64.138 ± 0.002°
• β: 72.057 ± 0.002°
• γ: 69.254 ± 0.002°
• Cell volume: 1166.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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 all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No