Information card for entry 4318360

Structure parameters

• Formula: C31 H39 Cl Cu N6 O8
• Calculated formula: C31 H39 Cl Cu N6 O8
• SMILES: [Cu]1234[N]5(CC[N]1(CC[N]2(CC5)CC(=N\O)\c1ccccc1)CC(=[N]4O)c1ccccc1)CC(=N3=O)c1ccccc1.Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Polynuclear Complexes of the Pendent-Arm Ligand 1,4,7-Tris(acetophenoneoxime)-1,4,7-triazacyclononane
• Authors of publication: Vitaly Pavlishchuk; Frank Birkelbach; Thomas Weyhermüller; Karl Wieghardt; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4405 - 4416
• a: 19.792 ± 0.0014 Å
• b: 7.9787 ± 0.0006 Å
• c: 21.415 ± 0.002 Å
• α: 90°
• β: 113.1 ± 0.02°
• γ: 90°
• Cell volume: 3110.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.0992
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No