Information card for entry 7706392

Structure parameters

• Formula: C54 H36 Dy F9 N2 O6
• Calculated formula: C54 H36 Dy F9 N2 O6
• SMILES: c12ccccc1ccc(c2)C1=CC(C(F)(F)F)=[O][Dy]234([n]5cc(ccc5c5ccc(c[n]25)C)C)(O1)(OC(=CC(C(F)(F)F)=[O]3)c1ccc2c(cccc2)c1)OC(c1ccc2c(cccc2)c1)=CC(C(F)(F)F)=[O]4
• Title of publication: Regulating the magnetic dynamics of mononuclear β-diketone Dy(iii) single-molecule magnets through the substitution effect on capping N-donor coligands.
• Authors of publication: Xi, Jing; Ma, Xiufang; Cen, Peipei; Wu, Yuewei; Zhang, Yi-Quan; Guo, Yan; Yang, Jinhui; Chen, Lei; Liu, Xiangyu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2102 - 2111
• a: 20.2733 ± 0.0019 Å
• b: 11.7442 ± 0.001 Å
• c: 19.7019 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4690.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No