Information card for entry 4346300

Structure parameters

• Common name: trans-III-(RRSS)-(1-(2,4-dinitrophenyl)-1,4,8,11-tetra-azacyclotetradecane) -copper(ii) dichloride diethylether water solvate
• Formula: C18 H33 Cl2 Cu N6 O5.5
• Calculated formula: C18 H33 Cl2 Cu N6 O5.5
• 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: 16.0122 ± 0.0019 Å
• b: 8.7416 ± 0.0021 Å
• c: 35.516 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4971.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0859
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No