Information card for entry 7021067

Structure parameters

• Formula: C22 H41 Cu N5 O12
• Calculated formula: C22 H41 Cu N5 O12
• SMILES: [Cu]1234[N]5(CCC[N]1(CC[N]2(CCC[N]3(CC5)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O4.N(=O)(=O)[O-].O
• Title of publication: Copper(ii) chemistry of the functionalized macrocycle cyclam tetrapropionic acid.
• Authors of publication: Comba, Peter; Emmerling, Franziska; Jakob, Maik; Kraus, Werner; Kubeil, Manja; Morgen, Michael; Pietzsch, Jens; Stephan, Holger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 17
• Pages of publication: 6142 - 6148
• a: 17.319 ± 0.013 Å
• b: 15.007 ± 0.013 Å
• c: 21.514 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5592 ± 8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.2678
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.671
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No