Information card for entry 7250791

Structure parameters

• Formula: C63 H94 Mg N4 O2
• Calculated formula: C49 H78 Mg N4 O2
• Title of publication: Homoleptic Magnesium and Calcium Complexes Supported by Constrained Reduced Schiff Base Ligand for Lactide Polymerisation: DFT Analysis of Lactide/Ligand Interactions
• Authors of publication: Quek, Timothy; Saeteaw, Thonthun; Pongpanit, Tanyawan; Namuangruk, Supawadee; Phomphrai, Khamphee
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 12.4474 ± 0.0004 Å
• b: 20.5344 ± 0.0005 Å
• c: 22.8703 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5845.6 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No