Information card for entry 7000758

Structure parameters

• Formula: C16 H36 Cu2 N8 O4
• Calculated formula: C16 H36 Cu2 N8 O4
• SMILES: [Cu]123([O](CC[N]2(CC[OH]1)CCCC)[Cu]12([O]3CC[N]1(CC[OH]2)CCCC)N=N#N)N=N#N
• 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: 26.5312 ± 0.0006 Å
• b: 13.8357 ± 0.0003 Å
• c: 12.6742 ± 0.0003 Å
• α: 90°
• β: 94.003 ± 0.001°
• γ: 90°
• Cell volume: 4641.07 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0733
• 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