Information card for entry 7230168

Structure parameters

• Formula: C40 H42 Cl2 Cu3 N4 O13
• Calculated formula: C40 H42 Cl2 Cu3 N4 O13
• SMILES: c12ccccc1C=[N]1[C@H]3CCCC[C@@H]3[N]3=Cc4ccccc4[O]4[Cu]13[O]2[Cu]14([O]2[Cu]34[N](=Cc5c(cccc5)[O]13)[C@H]1CCCC[C@@H]1[N]4=Cc1ccccc12)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].c12ccccc1C=[N]1[C@@H]3CCCC[C@H]3[N]3=Cc4ccccc4[O]4[Cu]13[O]2[Cu]14([O]2[Cu]34[N](=Cc5c(cccc5)[O]13)[C@@H]1CCCC[C@H]1[N]4=Cc1ccccc12)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Syntheses, crystal structures, magnetic properties and ESI-MS studies of a series of trinuclear CuIIMIICuII compounds (M = Cu, Ni, Co, Fe, Mn, Zn)
• Authors of publication: Hari, Nairita; Mandal, Shuvankar; Jana, Arpita; Sparkes, Hazel A.; Mohanta, Sasankasekhar
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 7315
• a: 10.021 ± 0.002 Å
• b: 13.993 ± 0.003 Å
• c: 15.997 ± 0.004 Å
• α: 89.031 ± 0.008°
• β: 80.648 ± 0.008°
• γ: 80.267 ± 0.008°
• Cell volume: 2181.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1435
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No