Information card for entry 1514767

Structure parameters

• Formula: C54 H62 Br6 Dy N9 O10 Zn2
• Calculated formula: C54 H62 Br6 Dy N9 O10 Zn2
• SMILES: [Dy]1234(Oc5ccc(Br)cc5C[NH]5[Zn]678[O]2c2ccc(Br)cc2C[NH]8CC[N]6(CC5)CC[NH]7Cc2c(O1)ccc(Br)c2)Oc1ccc(Br)cc1C[NH]1[Zn]256[O]4c4ccc(Br)cc4C[NH]6CC[N]2(CC1)CC[NH]5Cc1c(O3)ccc(Br)c1.O.O=N(=O)[O-]
• Title of publication: Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh
• Authors of publication: Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3310
• a: 20.5186 ± 0.0014 Å
• b: 16.4699 ± 0.0011 Å
• c: 37.585 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12701.4 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No