Information card for entry 4333067

Structure parameters

• Formula: C17 H15 Cu N3 O5
• Calculated formula: C17 H15 Cu N3 O5
• SMILES: [Cu]123Oc4ccc(cc4C=[N]2CC[N]3=Cc2cc(OC)ccc2O1)N(=O)=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: 8.6993 ± 0.0017 Å
• b: 9.0644 ± 0.0018 Å
• c: 11.094 ± 0.002 Å
• α: 66.41 ± 0.03°
• β: 80.23 ± 0.03°
• γ: 80.17 ± 0.03°
• Cell volume: 784.9 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No