Information card for entry 4120452

Structure parameters

• Formula: C44 H80 Cu3 I2 Li O3
• Calculated formula: C44 H80 Cu3 I2 Li O3
• SMILES: [Cu]1([Cu]23[Cu](I)[C]2(=C(C(=C(C(=C(C(=[C]13CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)[I][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 9.1034 ± 0.0003 Å
• b: 12.6088 ± 0.0005 Å
• c: 22.6274 ± 0.0009 Å
• α: 95.008 ± 0.003°
• β: 99.948 ± 0.003°
• γ: 98.618 ± 0.003°
• Cell volume: 2512.17 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No