Information card for entry 7027458

Structure parameters

• Formula: C22 H42 Cl2 Cu N6 O8
• Calculated formula: C22 H42 Cl2 Cu N6 O8
• SMILES: C1[N]2(CCC#N)[Cu]34[NH](C1)C(C[C@H](C)[N]4(CC[NH]3C(C[C@@H]2C)(C)C)CCC#N)(C)C.C1[N]2(CCC#N)[Cu]34[NH](C1)C(C[C@@H](C)[N]4(CC[NH]3C(C[C@H]2C)(C)C)CCC#N)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 22.1089 ± 0.0009 Å
• b: 30.5304 ± 0.0012 Å
• c: 8.7632 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5915.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No