Information card for entry 7036509

Structure parameters

• Formula: C22 H20 N2 Ni O3
• Calculated formula: C22 H20 N2 Ni O3
• SMILES: [Ni]12([N](=C(C=C(c3ccc(OC)cc3)O1)C)c1ccccc1O2)[n]1ccccc1
• Title of publication: Four-coordinate nickel(ii) and copper(ii) complex based ONO tridentate Schiff base ligands: synthesis, molecular structure, electrochemical, linear and nonlinear properties, and computational study.
• Authors of publication: Novoa, Néstor; Roisnel, Thierry; Hamon, Paul; Kahlal, Samia; Manzur, Carolina; Ngo, Hoang Minh; Ledoux-Rak, Isabelle; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18019 - 18037
• a: 7.2819 ± 0.0002 Å
• b: 21.2966 ± 0.0006 Å
• c: 23.7759 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3687.16 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No