Information card for entry 7058469

Structure parameters

• Formula: C86 H68 Cu2 Fe2 N4 O6
• Calculated formula: C86 H68 Cu2 Fe2 N4 O6
• Title of publication: Redox-switching of ternary Ni(ii) and Cu(ii) complexes: synthesis, experimental and theoretical studies along with second-order nonlinear optical properties
• Authors of publication: Novoa, Néstor; Manzur, Carolina; Roisnel, Thierry; Dorcet, Vincent; Cabon, Nolwenn; Robin-Le Guen, Françoise; Ledoux-Rak, Isabelle; Kahlal, Samia; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10468
• a: 9.584 ± 0.0007 Å
• b: 11.8007 ± 0.0009 Å
• c: 15.593 ± 0.0015 Å
• α: 79.465 ± 0.004°
• β: 75.558 ± 0.004°
• γ: 77.413 ± 0.005°
• Cell volume: 1651.3 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No