Information card for entry 4346299

Structure parameters

• Common name: trans-III-(RRSS)-(1-(2,4-dinitrophenyl)-1,4,8,11-tetra-azacyclotetradecane) -copper(ii) diperchlorate acetonitril solvate
• Formula: C18 H29 Cl2 Cu N7 O12
• Calculated formula: C18 H29 Cl2 Cu N7 O12
• SMILES: [Cu]1234([N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)c1c(cc(cc1)N(=O)=O)N(=[O]4)=O)[N]#CC.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: 8.034 ± 0.002 Å
• b: 9.4515 ± 0.0017 Å
• c: 18.277 ± 0.003 Å
• α: 79.894 ± 0.012°
• β: 83.49 ± 0.016°
• γ: 79.058 ± 0.017°
• Cell volume: 1336.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No