Information card for entry 7230174

Structure parameters

• Formula: C44 H50 Cu3 N6 O9 S2
• Calculated formula: C44 H49.9998 Cu3 N6 O9 S2
• Title of publication: Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4moiety: exploration of non-covalent C‒H⋯π(bimetallo ring) interactions
• Authors of publication: Roy, Sourav; Drew, Michael G. B.; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 1679
• a: 12.4225 ± 0.0007 Å
• b: 13.0816 ± 0.0009 Å
• c: 15.8045 ± 0.0009 Å
• α: 66.69 ± 0.006°
• β: 72.34 ± 0.005°
• γ: 84.193 ± 0.005°
• Cell volume: 2247 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No