Information card for entry 1536869

Structure parameters

• Formula: C45 H40 Br3 Cl0 Dy N4 O12 Zn2
• Calculated formula: C45 H40 Br3 Dy N4 O12 Zn2
• SMILES: [Dy]123456([O]7[Zn]89(Br)[O]1c1c(cccc1[O]3C)C=[N]9c1c([N]8=Cc3c7c([O]2C)ccc3)cccc1)([O]1[Zn]23(Br)[O]4c4c(cccc4[O]5C)C=[N]3c3c([N]2=Cc2cccc([O]6C)c12)cccc3)[OH]C.[Br-].O.O.O
• Title of publication: High symmetry or low symmetry, that is the question ‒ high performance Dy(iii) single-ion magnets by electrostatic potential design
• Authors of publication: Sun, Wen-Bin; Yan, Peng-Fei; Jiang, Shang-Da; Wang, Bing-Wu; Zhang, Yi-Quan; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 684
• a: 10.6898 ± 0.0004 Å
• b: 15.3759 ± 0.0006 Å
• c: 16.5328 ± 0.0004 Å
• α: 92.178 ± 0.003°
• β: 108.24 ± 0.003°
• γ: 99.096 ± 0.003°
• Cell volume: 2537.31 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No