Information card for entry 7000759

Structure parameters

• Formula: C32 H54 Cu2 N2 O10
• Calculated formula: C32 H54 Cu2 N2 O10
• SMILES: C1[N]2(CC[O]3[Cu]2([O]2CC[N]4(CC[OH][Cu]324OC(=O)c2ccc(C)cc2)CCCC)(OC(=O)c2ccc(C)cc2)[OH]C1)CCCC.O.O
• Title of publication: Mono-, di- and polynuclear copper(II) compounds derived from N-butyldiethanolamine: structural features, magnetism and catalytic activity for the mild peroxidative oxidation of cyclohexane
• Authors of publication: Gruenwald, Katrin R.; Kirillov, Alexander M.; Haukka, Matti; Sanchiz, Joaquin; Pombeiro, Armando J. L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2109 - 2120
• a: 33.7911 ± 0.0011 Å
• b: 7.2917 ± 0.0003 Å
• c: 15.5828 ± 0.0004 Å
• α: 90°
• β: 110.017 ± 0.002°
• γ: 90°
• Cell volume: 3607.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No