Information card for entry 4333065

Structure parameters

• Formula: C20 H21 Cl3 Cu N4 O4
• Calculated formula: C20 H21 Cl3 Cu N4 O4
• SMILES: [Cu]123Oc4ccc(cc4C=[N]2CCC[N]3=Cc2c(ccc(N(C)C)c2)O1)N(=O)=O.ClC(Cl)Cl
• Title of publication: Copper(II) Complexes of salen Analogues with Two Differently Substituted (Push−Pull) Salicylaldehyde Moieties. A Study on the Modulation of Electronic Asymmetry and Nonlinear Optical Properties
• Authors of publication: Rigamonti, Luca; Demartin, Francesco; Forni, Alessandra; Righetto, Stefania; Pasini, Alessandro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10976 - 10989
• a: 17.093 ± 0.003 Å
• b: 7.873 ± 0.0016 Å
• c: 17.254 ± 0.004 Å
• α: 90°
• β: 100.16 ± 0.03°
• γ: 90°
• Cell volume: 2285.5 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1385
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No