Information card for entry 7038448

Structure parameters

• Formula: C36 H40 Cd Cu2 N6 O4 S2
• Calculated formula: C36 H40 Cd Cu2 N6 O4 S2
• SMILES: [Cd]12(SC#N)(SC#N)([O]3[Cu]45[O]1c1c(C[NH]5CCC[NH]4Cc4c3cccc4)cccc1)[O]1[Cu]34[O]2c2ccccc2C[NH]4CCC[NH]3Cc2c1cccc2
• 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: 9.918 ± 0.005 Å
• b: 10.653 ± 0.005 Å
• c: 19.107 ± 0.005 Å
• α: 77.29 ± 0.005°
• β: 87.044 ± 0.005°
• γ: 67.076 ± 0.005°
• Cell volume: 1812.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2812
• Weighted residual factors for all reflections included in the refinement: 0.2892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No