Information card for entry 4346304

Structure parameters

• Common name: trans-III-(RRSS)-(1-(2-nitrophenyl)-1,4,8,11-tetra-azacyclotetradecane) -copper(ii) diperchlorate
• Formula: C16 H27 Cl2 Cu N5 O10
• Calculated formula: C16 H27 Cl2 Cu N5 O10
• SMILES: [Cu]1234[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)c1c(cccc1)N(=[O]4)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Copper(II) Complexes of Cyclams Containing Nitrophenyl Substituents: Push-Pull Behavior and Scorpionate Coordination of the Nitro Group.
• Authors of publication: Boiocchi, Massimo; Ciarrocchi, Carlo; Fabbrizzi, Luigi; Licchelli, Maurizio; Mangano, Carlo; Poggi, Antonio; Vázquez López, Miguel
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10197 - 10207
• a: 7.726 ± 0.003 Å
• b: 18.477 ± 0.01 Å
• c: 16.006 ± 0.008 Å
• α: 90°
• β: 94.54 ± 0.02°
• γ: 90°
• Cell volume: 2277.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No