Information card for entry 7243021

Structure parameters

• Formula: C32 H24 Cl4 Cu2 N4 O18 S2
• Calculated formula: C32 H24 Cl4 Cu2 N4 O18 S2
• Title of publication: A theoretical insight into the formation of chalcogen bonding (ChB) interactions involving coordinated DMSO molecules as σ-hole donors and benzoate groups as σ-hole acceptors in a dinuclear copper(ii) complex
• Authors of publication: Thakur, Snehasish; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 29
• Pages of publication: 5087 - 5096
• a: 8.8064 ± 0.0014 Å
• b: 26.14 ± 0.004 Å
• c: 8.8642 ± 0.0015 Å
• α: 90°
• β: 94.291 ± 0.005°
• γ: 90°
• Cell volume: 2034.8 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No