Information card for entry 7038447

Structure parameters

• Formula: C36 H40 Cu2 N6 O4 S2 Zn
• Calculated formula: C36 H40 Cu2 N6 O4 S2 Zn
• SMILES: N(=C=S)[Zn]12([O]3[Cu]45[O]1c1c(C[NH]4CCC[NH]5Cc4c3cccc4)cccc1)[O]1[Cu]34[NH](CCC[NH]3Cc3c1cccc3)Cc1c([O]24)cccc1.N#C[S-]
• Title of publication: Exploring the coordinative adaptation and molecular shapes of trinuclear CuM(II) (M = Zn/Cd) complexes derived from salen type Schiff bases: structural and theoretical studies.
• Authors of publication: Hazari, Alokesh; Das, Lakshmi Kanta; Bauzá, Antonio; Frontera, Antonio; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5730 - 5740
• a: 10.631 ± 0.003 Å
• b: 11.708 ± 0.003 Å
• c: 15.231 ± 0.004 Å
• α: 84.236 ± 0.003°
• β: 86.873 ± 0.003°
• γ: 70.058 ± 0.003°
• Cell volume: 1772.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No