Information card for entry 4087783

Structure parameters

• Formula: C68 H104 Cl2 Cu10 N4
• Calculated formula: C68 H104 Cl2 Cu10 N4
• SMILES: c12[c]3(cccc1)[Cu]14([N](C)(C)CC[N]1(C)C)[Cu]15(Cl)[Cu]67834[Cu]349%10%11[Cu]%12%13%14%156[C]6(=[C](c%16[c]3(cccc%16)[Cu]3%16%179%13[c]9%13c([C](=[C]%18(CCC)[Cu]%16(Cl)([Cu]%163%13[N](C)(C)CC[N]%16(C)C)[Cu]3%11%15%17%18[C]%12(=[C]3(c3[c]74cccc3)CCC)CCC)CCC)cccc9)(CCC)[Cu]58%10%146[C]1(=[C]2CCC)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: 12.998 ± 0.0004 Å
• b: 15.8415 ± 0.0005 Å
• c: 18.0179 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3710 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No