Information card for entry 4346303

Structure parameters

• Common name: trans-I-(RSRS)-(1-(2-nitrophenyl)-1,4,8,11-tetra-azacyclotetradecane) -copper(ii) diperchlorate acetonitrile solvate
• Formula: C18 H30 Cl2 Cu N6 O10
• Calculated formula: C18 H30 Cl2 Cu N6 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-].C(#N)C
• 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: 14.623 ± 0.003 Å
• b: 12.515 ± 0.003 Å
• c: 14.864 ± 0.003 Å
• α: 90°
• β: 101.631 ± 0.018°
• γ: 90°
• Cell volume: 2664.4 ± 1 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: 0.1062
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No