Information card for entry 7000757

Structure parameters

• Formula: C30 H44 Cu N6 O16
• Calculated formula: C30 H44 Cu N6 O16
• SMILES: C1C[N]2(CCO[Cu]342([N](CC[OH]3)(CCO4)CCCC)[OH]1)CCCC.c1(N(=O)=O)cc(cc(N(=O)=O)c1)C(=O)O.c1(N(=O)=O)cc(N(=O)=O)cc(c1)C(=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: 7.6539 ± 0.0004 Å
• b: 9.7885 ± 0.0006 Å
• c: 24.1091 ± 0.0013 Å
• α: 90°
• β: 93.234 ± 0.004°
• γ: 90°
• Cell volume: 1803.38 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No