Information card for entry 7043146

Structure parameters

• Formula: C72 H48 Ca Dy2 N8 O8
• Calculated formula: C72 H48 Ca Dy2 N8 O8
• SMILES: c12cccc3c1[n]([Dy]14567([n]8c9c([O]1[Ca]1%10([O]6c6cccc%11c6[n]4ccc%11)([O]4c6cccc%11c6[n](ccc%11)[Dy]6%11%124([n]4c%13c(cccc%13ccc4)O6)([n]4c6c([O]1%11)cccc6ccc4)[n]1c4c([O]%10%12)cccc4ccc1)[O]7c1cccc4c1[n]5ccc4)cccc9ccc8)O2)ccc3
• Title of publication: Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the impact of long-range f-f ferromagnetic interactions on suppressing quantum tunnelling of magnetization leading to slow magnetic relaxation
• Authors of publication: Zhang, Wan-Ying; Tian, Yong-Mei; Li, Hongfeng; Chen, Peng; Zhang, Yiquan; Yan, Pengfei; Sun, Wenbin
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.815 ± 0.0005 Å
• b: 12.3837 ± 0.0006 Å
• c: 14.0362 ± 0.0005 Å
• α: 97.094 ± 0.003°
• β: 114.133 ± 0.004°
• γ: 112.036 ± 0.004°
• Cell volume: 1641.57 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No