Information card for entry 4120448

Structure parameters

• Formula: C64 H112 Cu8
• Calculated formula: C64 H112 Cu8
• SMILES: [C]12(=[C]([C]3(=[C]4(CCC)[Cu]56783[Cu]39%10%11%121[Cu]1%13%1425[C]2([C](=[C]6(CCC)[Cu]56%1579%13[C]7(=[C]([C]9(=[C]%13(CCC)[Cu]%145([C]1=2CCC)[Cu]1%1169%13[C]3(=[C]([C]2(=[C]3(CCC)[Cu]48%10[Cu]%12%157123)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC
• 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: 14.232 ± 0.003 Å
• b: 16.803 ± 0.003 Å
• c: 14.491 ± 0.003 Å
• α: 90°
• β: 101.19 ± 0.03°
• γ: 90°
• Cell volume: 3399.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1296
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No