Information card for entry 7133834

Structure parameters

• Formula: C54.25 H60.5 Cl2.5 Dy F6 N6 O2 P Si2
• Calculated formula: C53 H58 Dy F6 N6 O2 P Si2
• Title of publication: Unveiling new [1+1] Schiff-base macrocycles towards high energy-barrier hexagonal bipyramidal Dy(III) single-molecule magnets
• Authors of publication: Armenis, Alexandros; Mondal, Arpan; Giblin, Sean R.; Raptopoulou, Catherine; Psycharis, Vassilis; Alexandropoulos, Dimitris; Tang, Jinkui; Layfield, Richard; Stamatatos, Theocharis C.
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 20.8869 ± 0.0006 Å
• b: 11.3031 ± 0.0004 Å
• c: 23.5314 ± 0.0008 Å
• α: 90°
• β: 98.892 ± 0.001°
• γ: 90°
• Cell volume: 5488.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 9
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No