Information card for entry 7705583

Structure parameters

• Formula: C59 H42 Dy F9 N4 O9 S3
• Calculated formula: C59 H42 Dy F9 N4 O9 S3
• SMILES: c1cccc2c1c(c1c(c2)cccc1)c1ccc(cc1)c1[nH]c2c(c3c4c5c2ccc[n]5[Dy]256([n]4ccc3)([O]=C(C(F)(F)F)C=C(c3cccs3)O2)([O]=C(C=C(c2cccs2)O5)C(F)(F)F)OC(=CC(C(F)(F)F)=[O]6)c2cccs2)n1.CO.CO.O
• Title of publication: Structurally modulated single-ion magnets of mononuclear β-diketone dysprosium(III) complexes.
• Authors of publication: Kong, Ming; Feng, Xin; Li, Jing; Hu, Zhao-Bo; Wang, Jia; Song, Xiao-Jiao; Jing, Zhao-Yang; Zhang, Yi-Quan; Song, You
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 42
• Pages of publication: 14931 - 14940
• a: 10.6671 ± 0.0002 Å
• b: 25.8281 ± 0.0006 Å
• c: 20.6774 ± 0.0004 Å
• α: 90°
• β: 102.381 ± 0.001°
• γ: 90°
• Cell volume: 5564.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No