Information card for entry 7026333

Structure parameters

• Formula: C52 H40 Cl3 Cu3 N12 O12
• Calculated formula: C52 H40 Cl3 Cu3 N12 O12
• SMILES: [Cu]12([n]3ccccc3c3cccc[n]13)([n]1ccccc1c1cccc[n]21)[N]#C[Cu]1(C#[N][Cu]23([n]4ccccc4c4cccc[n]24)[n]2ccccc2c2cccc[n]32)[n]2ccccc2c2cccc[n]12.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: 9.658 ± 0.002 Å
• b: 13.32 ± 0.003 Å
• c: 22.255 ± 0.005 Å
• α: 74.632 ± 0.003°
• β: 82.523 ± 0.004°
• γ: 86.757 ± 0.004°
• Cell volume: 2736.4 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2125
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No