Information card for entry 4087785

Structure parameters

• Formula: C60 H116 Cl4 Cu10 N4
• Calculated formula: C60 H116 Cl4 Cu10 N4
• SMILES: [Cu]1234([Cu]56([Cu]781([Cu]19%10%115[Cu]5%12%137[Cu]7%14%15%161[Cu]195([Cu]59%14([Cu]%147([Cu]75([Cl]%14)([Cl]9)[N](CC[N]7(C)C)(C)C)[C]%15(=C(C(=[C]6%10CCC)CCC)CCC)CCC)[C]1(=C(C(=[C]%13%16CCC)CCC)CCC)CCC)[C]%11(=C(C(=[C]8%12CCC)CCC)CCC)CCC)[Cl]2)[Cl]3)[N](C)(C)CC[N]4(C)C
• 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: 16.307 ± 0.003 Å
• b: 13.054 ± 0.002 Å
• c: 35.207 ± 0.006 Å
• α: 90°
• β: 100.552 ± 0.002°
• γ: 90°
• Cell volume: 7368 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No