Information card for entry 4346302

Structure parameters

• Common name: trans-III-(RRSS)-(1-(4-nitrophenyl)-1,4,8,11-tetra-azacyclotetradecane) -copper(ii) dicyanate dihydrate
• Formula: C18 H31 Cu N7 O6
• Calculated formula: C18 H29 Cu N7 O6
• 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: 9.094 ± 0.003 Å
• b: 11.082 ± 0.002 Å
• c: 12.948 ± 0.002 Å
• α: 93.02 ± 0.03°
• β: 109.01 ± 0.02°
• γ: 106.69 ± 0.03°
• Cell volume: 1166.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No