Information card for entry 7015109

Structure parameters

• Formula: C20 H30 Cl2 Cu N6 O8
• Calculated formula: C20 H30 Cl2 Cu N6 O8
• SMILES: C1C[NH]2CC[N]3(CC[NH]4CC[N]51Cc1cccc[n]1[Cu]2345)Cc1ccccn1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: trans-Methylpyridine cyclen versus cross-bridged trans-methylpyridine cyclen. Synthesis, acid-base and metal complexation studies (metal = Co2+, Cu2+, and Zn2+).
• Authors of publication: Bernier, Nicolas; Costa, Judite; Delgado, Rita; Félix, Vítor; Royal, Guy; Tripier, Raphaël
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4514 - 4526
• a: 12.176 ± 0.0005 Å
• b: 13.3778 ± 0.0006 Å
• c: 15.4238 ± 0.0006 Å
• α: 90°
• β: 93.146 ± 0.004°
• γ: 90°
• Cell volume: 2508.57 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0558
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No