Information card for entry 7027460

Structure parameters

• Formula: C18 H40 Cl2 Cu N4 O14
• Calculated formula: C18 H40 Cl2 Cu N4 O14
• SMILES: C1(O)=[O][Cu]2345[N]6(CC[N]3([C@@H](CC[N]2(CC[N]4([C@H](CC6)C)CC(O)=[O]5)C)C)C1)C.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Copper(II) complexes of tetraaza macrocycles bearing pendant arms: syntheses, structures and properties
• Authors of publication: Aneetha, Halikhedkar; Lai, Ying-Huang; Lin, Shih-Chi; Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chung, Chung-Sun
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 2885
• a: 8.833 ± 0.0018 Å
• b: 9.8814 ± 0.0012 Å
• c: 16.1678 ± 0.0016 Å
• α: 90°
• β: 81.694 ± 0.017°
• γ: 90°
• Cell volume: 1396.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No