Information card for entry 2008102

Structure parameters

• Chemical name: aquatetrakis[(4-chlorobenzoato)-μ~3~-(2-dimethylaminoethanolato)- copper(II)] hydrate
• Formula: C44 H60 Cl4 Cu4 N4 O14
• Calculated formula: C44 H60 Cl4 Cu4 N4 O14
• SMILES: [Cu]123(OC(=O)c4ccc(Cl)cc4)[O]4(CC[N]1(C)C)[Cu]15(OC(=O)c6ccc(Cl)cc6)[O]2(CC[N]1(C)C)[Cu]12(OC(=O)c6ccc(Cl)cc6)[O]3(CC[N]1(C)C)[Cu]14([OH2])(OC(=O)c3ccc(Cl)cc3)[O]25(CC[N]1(C)C).O
• Title of publication: Aquatetrakis[(4-chlorobenzoato)(μ~3~-2-dimethylaminoethanolato)copper(II)] hydrate
• Authors of publication: Turpeinen, Urho; Hämälänen, Reijo; Mutikainen, Ilpo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 50 - 52
• a: 27.447 ± 0.009 Å
• b: 20.311 ± 0.006 Å
• c: 18.718 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10435 ± 5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No