Information card for entry 7004879

Structure parameters

• Formula: C12 H24 Cl Cu O6 S4
• Calculated formula: C12 H24 Cl Cu O6 S4
• SMILES: [Cu]123[S]4CC[S]1CCOCC[S]2CC[S]3CCOCC4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Comparative study of donor atom effects on the thermodynamic and electron-transfer kinetic properties of copper(II/I) complexes with sexadentate macrocyclic ligands. [CuII/I([18]aneS4N2)] and [CuII/I([18]aneS4O2)].
• Authors of publication: Chaka, Gezahegn; Kandegedara, Ashoka; Heeg, Mary Jane; Rorabacher, D. B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 4
• Pages of publication: 449 - 458
• a: 15.5531 ± 0.0008 Å
• b: 9.8811 ± 0.0004 Å
• c: 24.7535 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3804.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No