Information card for entry 7242949

Structure parameters

• Formula: C34 H42 Cu2 N10 O5 Zn
• Calculated formula: C34 H42 Cu2 N10 O5 Zn
• SMILES: [Cu]1234[O]5[Zn]6([O]3c3c(C[NH]2CCC[NH]1Cc1c5cccc1)cccc3)([O]1[Cu]23([NH](Cc5c1cccc5)CCC[NH]2Cc1ccccc1[O]63)N=N#[N]4)N=N#N.O
• Title of publication: Change in molecular shapes of the trinuclear CuII2ZnII complexes on Schiff base reduction: structural and theoretical investigations
• Authors of publication: Hazari, Alokesh; Gomila, Rosa M.; Frontera, Antonio; Drew, Michael G. B.; Ghosh, Ashutosh
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 27
• Pages of publication: 4848 - 4856
• a: 10.269 ± 0.005 Å
• b: 16.787 ± 0.008 Å
• c: 20.919 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3606 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No