Information card for entry 4311349

Structure parameters

• Formula: C12 H17 Cl2 Cu N3 O2
• Calculated formula: C12 H17 Cl2 Cu N3 O2
• SMILES: [Cu]12(Cl)(Cl)[NH](Cc3[n]1cccc3)Cc1[n]2cccc1.O.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: 15.6476 ± 0.0003 Å
• b: 6.5115 ± 0.0002 Å
• c: 30.6818 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3126.15 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No