Information card for entry 4112811

Structure parameters

• Formula: C32 H60 Cl10 Cu4 N8 O
• Calculated formula: C32 H60 Cl10 Cu4 N8 O
• Title of publication: Aerobic Oxidation of 2,3,6-Trimethylphenol to Trimethyl-1,4-benzoquinone with Copper(II) Chloride as Catalyst in Ionic Liquid and Structure of the Active Species
• Authors of publication: Hongjian Sun; Klaus Harms; Joerg Sundermeyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9550 - 9551
• a: 35.02 ± 0.002 Å
• b: 16.6352 ± 0.0006 Å
• c: 19.7332 ± 0.0012 Å
• α: 90°
• β: 119.852 ± 0.004°
• γ: 90°
• Cell volume: 9970.5 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No