Information card for entry 7123161

Structure parameters

• Formula: C43 H54 Cu5 N22 Na2 O15
• Calculated formula: C43 H54 Cu5 N22 Na2 O15
• SMILES: [Cu]123[O]4[Na]56([O](C)c7c4c(C=[N]2[C@@H](C)C[N]3=Cc2cccc(c2[O]15)[O]6C)ccc7)([O]([Cu]1(N=N#N)[N]([Cu]2([N](=N#N)[Cu]([O]([Na]345([O](C)c6c7[O]3[Cu]38[O]4c4c([O]5C)cccc4C=[N]8C[C@H]([N]=3Cc7ccc6)C)[OH2])C(=O)C)(N=N#N)[N]2=N#N)[N]1=N#N)=N#N)C(=O)C)[OH]C.O
• 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: 9.3751 ± 0.0018 Å
• b: 12.984 ± 0.003 Å
• c: 13.416 ± 0.003 Å
• α: 103.511 ± 0.003°
• β: 93.74 ± 0.004°
• γ: 105.433 ± 0.003°
• Cell volume: 1516.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No