Information card for entry 7057916

Structure parameters

• Formula: C18 H18 N2 Ni O2 S2
• Calculated formula: C18 H18 N2 Ni O2 S2
• Title of publication: Synthesis, structures, electrochemical and quantum chemical investigations of Ni(ii) and Cu(ii) complexes with a tetradentate Schiff base derived from 1-(2-thienyl)-1,3-butanedione
• Authors of publication: Ahumada, Guillermo; Oyarce, Jocelyn; Roisnel, Thierry; Kahlal, Samia; del Valle, María Angélica; Carrillo, David; Saillard, Jean-Yves; Hamon, Jean-René; Manzur, Carolina
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 19294
• a: 10.7771 ± 0.0007 Å
• b: 8.1452 ± 0.0004 Å
• c: 20.9571 ± 0.0012 Å
• α: 90°
• β: 99.414 ± 0.002°
• γ: 90°
• Cell volume: 1814.87 ± 0.18 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No