Information card for entry 7029654

Structure parameters

• Formula: C38 H36 Cd Cu2 N6 O4 S2
• Calculated formula: C38 H36 Cd Cu2 N6 O4 S2
• SMILES: N(=C=S)[Cd]12([O]3[Cu]45[N](=Cc6c3cccc6)CCCC[N]5=Cc3ccccc3[O]24)(N=C=S)[O]2[Cu]34[N](=Cc5c(cccc5)[O]14)CCCC[N]3=Cc1ccccc12
• Title of publication: The influence of H-bonding on the 'ambidentate' coordination behaviour of the thiocyanate ion to Cd(ii): a combined experimental and theoretical study.
• 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: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 8007 - 8015
• a: 15.2789 ± 0.0007 Å
• b: 10.8642 ± 0.0007 Å
• c: 22.0898 ± 0.0011 Å
• α: 90°
• β: 92.034 ± 0.002°
• γ: 90°
• Cell volume: 3664.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No