Information card for entry 7000063

Structure parameters

• Formula: C18 H36 Cl2 Cu N6 O9
• Calculated formula: C18 H36 Cl2 Cu N6 O9
• SMILES: [Cu]1234[N]5(CC[N]1(C)CCC[N]2(CC[N]3(C)CCC5)CCC#N)CCC(N)=[O]4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Selective metal promoted hydrolysis of nitrile groups in the side chain of tetraazamacrocyclic Cu2±complexes.
• Authors of publication: Siegfried, Liselotte; Comparone, Antonio; Neuburger, Markus; Kaden, Thomas A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 30 - 36
• a: 9.4996 ± 0.0011 Å
• b: 12.3999 ± 0.0015 Å
• c: 21.391 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519.7 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No