Information card for entry 7000065

Structure parameters

• Formula: C34 H81.5 Cl6 Cu2 N12 O13.75
• Calculated formula: C34 H79 Cl6 Cu2 N12 O13.75
• 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: 21.4405 ± 0.0002 Å
• b: 9.608 ± 0.0001 Å
• c: 26.1887 ± 0.0003 Å
• α: 90°
• β: 92.7027 ± 0.0007°
• γ: 90°
• Cell volume: 5388.88 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0386
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No