Information card for entry 7022294

Structure parameters

• Formula: C21 H17 B Cu F4 N5 O0.5
• Calculated formula: C21 H17 B Cu F4 N5 O0.5
• SMILES: [Cu]12([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)C#N.[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: 8.8668 ± 0.0007 Å
• b: 19.0323 ± 0.0015 Å
• c: 25.6999 ± 0.0019 Å
• α: 90°
• β: 102.594 ± 0.002°
• γ: 90°
• Cell volume: 4232.7 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No