Information card for entry 7026334

Structure parameters

• Formula: C21 H16 Cl Cu N5 O4
• Calculated formula: C21 H16 Cl Cu N5 O4
• SMILES: [Cu]12(C#N)([n]3ccccc3c3cccc[n]13)[n]1ccccc1c1cccc[n]21.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: 13.304 ± 0.003 Å
• b: 11.451 ± 0.002 Å
• c: 14.804 ± 0.003 Å
• α: 90°
• β: 110.524 ± 0.003°
• γ: 90°
• Cell volume: 2112.1 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No