Information card for entry 4087784

Structure parameters

• Formula: C92 H124 Cu12 S2
• Calculated formula: C92 H124 Cu12 S2
• SMILES: [C]12(=[C](c3cccc[c]43[Cu]356782[Cu]291([S]1CCCC1)[c]1%10c([C](=[C]%11(CCC)[Cu]%12%13432[Cu]2359%10[Cu]459%11%12[C]%10%11(=[C]%124([c]4cccc[c]%144[Cu]4%15%16%17%18[c]%19%20c([C](=[C]%21(CCC)[Cu]%22%23%24%25%16[c]%16%26c([C](=[C]%27(CCC)[Cu]4%20%22([S]4CCCC4)[Cu]%10%12%15%23%26%27[Cu]4%1039%11%25[c]32c([C]27(=[C]76(CCC)[Cu]%17%21%2442[Cu]8%135%14%18%107)CCC)cccc3)CCC)cccc%16)CCC)cccc%19)CCC)CCC)CCC)cccc1)CCC)CCC
• Title of publication: Well-Defined Butadienyl Organocopper(I) Aggregates from Zirconacyclopentadienes and CuCl: Synthesis and Structural Characterization
• Authors of publication: Liu, Liang; Geng, Weizhi; Yang, Qi; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4198
• a: 12.6667 ± 0.0005 Å
• b: 13.5072 ± 0.0006 Å
• c: 15.0381 ± 0.0006 Å
• α: 96.035 ± 0.003°
• β: 113.105 ± 0.004°
• γ: 110.051 ± 0.004°
• Cell volume: 2135.8 ± 0.2 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No