Information card for entry 7006156

Structure parameters

• Formula: C11 H30 Cl3 Cu N5 O13
• Calculated formula: C11 H30 Cl3 Cu N5 O13
• SMILES: [Cu]123([N]4(CC[NH]1CC[NH]2CC[NH]3CC4)CC[NH2+]C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Homo- and heteropolynuclear Ni2+ and Cu2+ complexes of polytopic ligands, consisting of a tren unit substituted with three 12-membered tetraazamacrocycles.
• Authors of publication: Siegfried, Liselotte; McMahon, C. Niamh; Baumeister, Jan; Neuburger, Markus; Kaden, Thomas A.; Anandaram, Sreekanth; Palivan, Cornelia G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4797 - 4810
• a: 13.5959 ± 0.001 Å
• b: 12.1317 ± 0.001 Å
• c: 14.2676 ± 0.001 Å
• α: 90°
• β: 104.341 ± 0.009°
• γ: 90°
• Cell volume: 2280 ± 0.3 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: 0.0724
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No