Information card for entry 7050861

Structure parameters

• Formula: C34 H44 Cl4 Cu2 N8 O12
• Calculated formula: C34 H44 Cl4 Cu2 N8 O12
• SMILES: [Cu]123([Cl][Cu]456[N]7(CC[N]4(CCC7)Cc4[n]6cccc4)Cc4[n]5cccc4)[N]4(CC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural and first magnetic characterization of unique mono-µ-chloro bridged dinuclear CuII complexes with heterocycle-functionalized diazamesocyclic ligands
• 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: 7
• Pages of publication: 939
• a: 14.571 ± 0.004 Å
• b: 14.761 ± 0.004 Å
• c: 19.596 ± 0.005 Å
• α: 90°
• β: 90.235 ± 0.005°
• γ: 90°
• Cell volume: 4214.7 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No