Information card for entry 4087786

Structure parameters

• Formula: C48 H92 Cl4 Cu10 N4
• Calculated formula: C48 H92 Cl4 Cu10 N4
• SMILES: [Cu]123456[Cu]789[Cu]%104([Cu]4%11%122[Cu]2%13%14%151[Cu]134([Cu]3%13([Cu]42([Cu]2([Cl]4)([Cl]3)[N](C)(CC[N]2(C)C)C)[C]%15(=C(CC)C(=[C]59CC)CC)CC)[C]1(=C(C(=[C]%12%14CC)CC)CC)CC)[C]6(=C(CC)C(=[C]%10%11CC)CC)CC)[Cl][Cu]17([Cl]8)[N](C)(CC[N]1(C)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: 11.8027 ± 0.0005 Å
• b: 12.3566 ± 0.0004 Å
• c: 24.999 ± 0.0005 Å
• α: 87.633 ± 0.002°
• β: 83.322 ± 0.003°
• γ: 62.031 ± 0.004°
• Cell volume: 3197.8 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No