Information card for entry 4130354

Structure parameters

• Formula: C28 H28 Br N4 O2 Y
• Calculated formula: C28 H28 Br N4 O2 Y
• SMILES: c1c2C[N]34CC[N]56[Y]4(Oc4c(C3)cccc4)([n]2ccc1)([n]1ccccc1C5)(Oc1c(C6)cccc1)Br
• Title of publication: A Stable Pentagonal Bipyramidal Dy(III) Single-Ion Magnet with a Record Magnetization Reversal Barrier over 1000 K.
• Authors of publication: Liu, Jiang; Chen, Yan-Cong; Liu, Jun-Liang; Vieru, Veacheslav; Ungur, Liviu; Jia, Jian-Hua; Chibotaru, Liviu F.; Lan, Yanhua; Wernsdorfer, Wolfgang; Gao, Song; Chen, Xiao-Ming; Tong, Ming-Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 16
• Pages of publication: 5441 - 5450
• a: 8.6882 ± 0.0004 Å
• b: 17.3517 ± 0.0009 Å
• c: 17.0584 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2571.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No