Information card for entry 4349943

Structure parameters

• Formula: C46 H45 Dy3 N14 O18
• Calculated formula: C46 H45 Dy3 N14 O18
• SMILES: [Dy]123456([O]7[Dy]89%10%11([n]%12c%13c(n(c%12C7)C)cccc%13)([O]7[Dy]%12%13([O]19Cc1[n]4c4c(n1C)cccc4)([O]2%10Cc1n(c2c([n]81)cccc2)C)([O]3Cc1[n]5c2c(n1C)cccc2)([O]=N(=O)O%12)([n]1c(n(c2c1cccc2)C)C7)ON(=O)=[O]%13)[O]=N(=O)O%11)[O]=N(=O)O6.CO
• Title of publication: A triangular Dy3 single-molecule toroic with high inversion energy barrier: magnetic properties and multiple-step assembly mechanism
• Authors of publication: Zhu, Zhong-Hong; Ma, Xiong-Feng; Wang, Hai-Ling; Zou, Hua-Hong; Mo, Kai-Qiang; Zhang, Yi-Quan; Yang, Qi-Zhen; Li, Bo; Liang, Fu-Pei
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 3155
• a: 12.6762 ± 0.0009 Å
• b: 13.0303 ± 0.0004 Å
• c: 19.2205 ± 0.001 Å
• α: 101.791 ± 0.004°
• β: 101.667 ± 0.005°
• γ: 111.029 ± 0.005°
• Cell volume: 2765.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No