Information card for entry 4333066

Structure parameters

• Formula: C18 H18 Cu N3 O4.5
• Calculated formula: C18 H18 Cu N3 O4.5
• SMILES: [Cu]123Oc4ccc(cc4C=[N]2CCC[N]3=Cc2c(ccc(N(=O)=O)c2)O1)C.O
• 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: 10.4644 ± 0.0005 Å
• b: 13.7992 ± 0.0007 Å
• c: 13.9798 ± 0.0007 Å
• α: 113.91 ± 0.01°
• β: 103 ± 0.01°
• γ: 96.081 ± 0.01°
• Cell volume: 1753.6 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No