Information card for entry 7050788

Structure parameters

• Formula: C36 H50 Cl6 Cu2 N8 O8
• Calculated formula: C36 H48 Cl6 Cu2 N8 O8
• SMILES: [n]12ccc(CN3CCCN(Cc4cc[n](cc4)[Cu]([n]4ccc(CN5CCCN(Cc6cc[n]([Cu]1(Cl)Cl)cc6)CCC5)cc4)(Cl)Cl)CCC3)cc2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Ferromagnetic coupling in a unique Cu(II) metallacyclophane with functionalized diazamesocyclic ligands formed by Cu(II)-directed self-assembly: magneto-structural correlations for dichloro-bridged Cu(II) dinuclear complexes
• Authors of publication: Du, Miao; Guo, Ya-Mei; Bu, Xian-He; Ribas, Joan; Monfort, Montserrat
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 645
• a: 8.916 ± 0.003 Å
• b: 19.774 ± 0.005 Å
• c: 13.027 ± 0.004 Å
• α: 90°
• β: 106.411 ± 0.006°
• γ: 90°
• Cell volume: 2203.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1447
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No