Information card for entry 7242950

Structure parameters

• Formula: C36 H44 Cu2 N10 O4 Zn
• Calculated formula: C36 H44 Cu2 N10 O4 Zn
• SMILES: [Cu]1234[O]5[Zn]6([O]3c3c(C[NH]2CCCC[NH]1Cc1c5cccc1)cccc3)([O]1[Cu]23([NH](Cc5c1cccc5)CCCC[NH]2Cc1ccccc1[O]63)N=N#[N]4)N=N#N
• 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: 19.337 ± 0.008 Å
• b: 20.605 ± 0.008 Å
• c: 21.248 ± 0.009 Å
• α: 90°
• β: 115.62 ± 0.005°
• γ: 90°
• Cell volume: 7634 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.182
• 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