Information card for entry 4311350

Structure parameters

• Formula: C21 H29 Cl4 Cu N4 O3.5
• Calculated formula: C21 H29 Cl4 Cu N4 O3.5
• SMILES: [Cu]12(Cl)([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C)Cl.ClCCl.O
• Title of publication: The Activation of Tertiary Carboxamides in Metal Complexes: An Experimental and Theoretical Study on the Methanolysis of Acylated Bispicolylamine Copper(II) Complexes
• Authors of publication: Nicole Niklas; Frank W. Heinemann; Frank Hampel; Tim Clark; Ralf Alsfasser
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4663 - 4673
• a: 16.9604 ± 0.0003 Å
• b: 13.2836 ± 0.0002 Å
• c: 26.5637 ± 0.0005 Å
• α: 90°
• β: 101.603 ± 0.001°
• γ: 90°
• Cell volume: 5862.37 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No