Information card for entry 7050787

Structure parameters

• Formula: C22 H34 Cl4 Cu2 N6 O8
• Calculated formula: C22 H34 Cl4 Cu2 N6 O8
• SMILES: [Cu]123([Cl][Cu]45([Cl]1)[NH]1CCC[N]4(CC1)Cc1[n]5cccc1)[N]1(CCC[NH]2CC1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 11.86 ± 0.004 Å
• b: 8.114 ± 0.003 Å
• c: 32.848 ± 0.01 Å
• α: 90°
• β: 90.908 ± 0.006°
• γ: 90°
• Cell volume: 3160.6 ± 1.9 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: 0.1478
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No