Information card for entry 1100147

Structure parameters

• Chemical name: Tetrakis(2,2'-bipyridine-N,N')-dichloro-bis(mu!3$-hydroxo) -bis(mu!2$-hydroxo)-tetracopper(II) dichloride hexahydrate
• Formula: C40 H48 Cl4 Cu4 N8 O10
• Calculated formula: C40 H48 Cl4 Cu4 N8 O10
• SMILES: [Cu]123([n]4c(c5[n]3cccc5)cccc4)[OH][Cu]3(Cl)([OH]1[Cu]14([n]5c(c6[n]4cccc6)cccc5)[OH][Cu]4(Cl)([OH]21)[n]1ccccc1c1[n]4cccc1)[n]1ccccc1c1[n]3cccc1.[Cl-].[Cl-].O.O.O.O.O.O
• Title of publication: An X-Ray Study of the Crystal Structure of a new stepped- cubane tetranuclear copper(II) compound, [Cu~4~(μ~2~-OH) ~2~(μ~3~-OH)~2~Cl~2~(bipy)~4~]Cl~2~.6H~2~O
• Authors of publication: Carballo, Rosa; Vazquez-Lopez, Ezequiel M.; Garcia-Martinez, Emilia; Covelo, Berta; Castineiras, Alfonso
• Journal of publication: Z. Anorg. Allg. Chem.
• Year of publication: 2002
• Journal volume: 628
• Pages of publication: 907 - 908
• a: 9.2608 ± 0.001 Å
• b: 10.3755 ± 0.0011 Å
• c: 12.9865 ± 0.0014 Å
• α: 85.76 ± 0.002°
• β: 75.915 ± 0.002°
• γ: 73 ± 0.002°
• Cell volume: 1157.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1255
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No