Information card for entry 7026335

Structure parameters

• Formula: C66 H52 Cl3 Cu3 N12 O14
• Calculated formula: C66 H52 Cl3 Cu3 N12 O14
• SMILES: [Cu]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)[N]#C[Cu]1(C#[N][Cu]23([n]4cccc5ccc6ccc[n]2c6c45)[n]2cccc4ccc5ccc[n]3c5c24)[n]2cccc3ccc4ccc[n]1c4c23.C(C)O.C(C)O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Novel cyano-bridged mixed-valent copper complexes formed by completely in situ synthetic method via the cleavage of C-C bond in acetonitrile.
• Authors of publication: Xu, Feng; Huang, Wei; You, Xiao-Zeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 44
• Pages of publication: 10652 - 10658
• a: 13.02 ± 0.0012 Å
• b: 23.76 ± 0.002 Å
• c: 21.3761 ± 0.0019 Å
• α: 90°
• β: 96.296 ± 0.002°
• γ: 90°
• Cell volume: 6572.9 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.1728
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No