Information card for entry 7123162

Structure parameters

• Formula: C50 H62 Cu5 N22 Na2 O14
• Calculated formula: C50 H62 Cu5 N22 Na2 O14
• SMILES: [Cu]123[O]4[Na]56([O](C)c7c4c(C=[N]2[C@H]2CCCC[C@H]2[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]8[C@@H]4[C@H]([N]3=Cc7ccc6)CCCC4)[OH]C)C(=O)C)(N=N#N)[N]2=N#N)[N]1=N#N)=N#N)C(=O)C)[OH]C
• 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: 9.414 ± 0.003 Å
• b: 13.08 ± 0.004 Å
• c: 14.135 ± 0.005 Å
• α: 103.568 ± 0.005°
• β: 95.201 ± 0.006°
• γ: 107.346 ± 0.006°
• Cell volume: 1590.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.177
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No