Information card for entry 7056809

Structure parameters

• Formula: C40 H56 Cu2 N8 O6 S2
• Calculated formula: C40 H56 Cu2 N8 O6 S2
• SMILES: C1C[N]2=C(c3c(ccc4ccccc34)O[Cu]32([NH]1CC)[N]#CS[Cu]12([NH](CC[N]1=C(c1c(ccc4ccccc14)O2)C)CC)[N]#CS3)C.C(=O)N(C)C.O.C(=O)N(C)C.O
• Title of publication: End-on cyanate or end-to-end thiocyanate bridged dinuclear copper(ii) complexes with a tridentate Schiff base blocking ligand: synthesis, structure and magnetic studies
• Authors of publication: Khan, Samim; Sproules, Stephen; Natrajan, Louise S.; Harms, Klaus; Chattopadhyay, Shouvik
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 1634
• a: 15.51 ± 0.0004 Å
• b: 7.1497 ± 0.0003 Å
• c: 19.7873 ± 0.0005 Å
• α: 90°
• β: 101.121 ± 0.002°
• γ: 90°
• Cell volume: 2153.05 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No