Information card for entry 4120449

Structure parameters

• Formula: C48 H80 Cu8
• Calculated formula: C48 H80 Cu8
• SMILES: [Cu]12345678[Cu]9%10%11[Cu]%12%13%14%15%16%171[Cu]1%182[Cu]2%19%20%21%224%12[Cu]43([Cu]3%1259%14%19([Cu]%132([C]%22(=C([C]%16(=[C]%15%18CC)CC)CC)CC)[C]%12(=[C]3(C(=[C]%11%17CC)CC)CC)CC)[C]4(=C([C]7(=[C]6%10CC)CC)CC)CC)[C]%21(=[C]%20(C(=[C]81CC)CC)CC)CC
• Title of publication: Isolable and well-defined butadienyl organocopper(i) aggregates: facile synthesis, structural characterization, and reaction chemistry.
• Authors of publication: Geng, Weizhi; Wei, Junnian; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 610 - 613
• a: 18.6062 ± 0.0014 Å
• b: 14.647 ± 0.0009 Å
• c: 18.656 ± 0.0016 Å
• α: 90°
• β: 108.433 ± 0.009°
• γ: 90°
• Cell volume: 4823.4 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 3
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No