Information card for entry 4346301

Structure parameters

• Common name: bis(trans-III-(RRSS)-(1-(4-nitrophenyl)-1,4,8,11-tetra-azacyclotetradecane) -copper(ii) dichloride) acetonitrile water solvate
• Formula: C34 H62 Cl4 Cu2 N11 O6.5
• Calculated formula: C34 H61 Cl4 Cu2 N11 O6.5
• 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: 15.2836 ± 0.0006 Å
• b: 17.5982 ± 0.0007 Å
• c: 17.4298 ± 0.0007 Å
• α: 90°
• β: 99.454 ± 0.001°
• γ: 90°
• Cell volume: 4624.3 ± 0.3 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: 0.0603
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No