Information card for entry 7130056

Structure parameters

• Formula: C139 H120 Dy2 F18 Fe4 N28 O31 S6
• Calculated formula: C128 H100 Dy2 Fe4 N28 O8
• Title of publication: Neutral dicyanidoferrate(II) metalloligands for the rational design of dysprosium(III) single-molecule magnets
• Authors of publication: Liberka, Michal; Zychowicz, Mikolaj; Zychowicz, Wiktor; Chorazy, Szymon
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 20.6454 ± 0.0009 Å
• b: 25.4847 ± 0.0011 Å
• c: 14.6915 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7729.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No