Information card for entry 7029655

Structure parameters

• Formula: C38 H44 Cd Cu2 N6 O4 S2
• Calculated formula: C38 H44 Cd Cu2 N6 O4 S2
• 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: 10.547 ± 0.005 Å
• b: 19.628 ± 0.005 Å
• c: 38.251 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7919 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No