Information card for entry 7123160

Structure parameters

• Formula: C76 H82 Cu8 N38 Na4 O22
• Calculated formula: C76 H82 Cu8 N38 Na4 O22
• SMILES: C[O]1c2cccc3c2[O]2[Cu]45[N](=C3)CC[N]4=Cc3cccc4[O](C)[Na]12([O]5c34)[OH2][Na]123[O]4c5c([O]2C)cccc5C=[N]2CC[N]5=Cc6cccc([O]3C)c6[O]1[Cu]425.N(=N[Cu]1([N](=N#N)[Cu]2([N](=N#N)[Cu]3([N](=N#N)[Cu](OC(=O)C)(N=N#N)[N]3=N#N)([N]2=N#N)N=N#N)(N=N#N)[N]1=N#N)OC(=O)C)#N.C[O]1c2cccc3c2[O]2[Cu]45[N](=C3)CC[N]4=Cc3cccc4[O](C)[Na]12([O]5c34)[OH2][Na]123[O]4c5c([O]2C)cccc5C=[N]2CC[N]5=Cc6cccc([O]3C)c6[O]1[Cu]425
• Title of publication: Substituent changes in salen of CuIINaI-complexes to induce the various structure and catalytic activity towards 2-imidazolines from nitriles and 1,2-diaminopropane
• Authors of publication: Li, Quan-Quan; He, peng-xiu; Zhang, Jin; Zhang, Jidong; Xin, Yu Meng; Liu, Ping; Wang, Yao-Yu; Li, Jianli
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 21.15 ± 0.003 Å
• b: 17.374 ± 0.002 Å
• c: 26.768 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9836 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No