Information card for entry 2023312

Structure parameters

• Chemical name: {2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II) ethanol disolvate
• Formula: C44 H42 N2 Ni O4
• Calculated formula: C44 H42 N2 Ni O4
• Title of publication: Crystal structures and circular dichroism of {2,2′-[(1S,2S)-1,2-diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II) and its ethanol solvate
• Authors of publication: Ito, Masataka; Chikaraishi Kasuga, Noriko; Matsuse, Ryo; Hirotsu, Masakazu
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 10.583 ± 0.0002 Å
• b: 12.411 ± 0.0002 Å
• c: 13.9837 ± 0.0002 Å
• α: 94.352 ± 0.001°
• β: 100.599 ± 0.001°
• γ: 90.584 ± 0.001°
• Cell volume: 1799.61 ± 0.05 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No