Information card for entry 7036511

Structure parameters

• Formula: C25 H22 Cu Fe N2 O2
• Calculated formula: C25 H22 Cu Fe N2 O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81C1=CC(C)=[N]2[Cu](O1)(Oc1ccccc21)[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: 7.5792 ± 0.0005 Å
• b: 23.0612 ± 0.0013 Å
• c: 23.4845 ± 0.0015 Å
• α: 90°
• β: 90.527 ± 0.002°
• γ: 90°
• Cell volume: 4104.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No