Information card for entry 1514768

Structure parameters

• Formula: C58 H78 Br6 Dy N9 O14 Zn2
• Calculated formula: C55 H64 Br6 Dy N9 O10 Zn2
• SMILES: [Dy]1234([O]5[Zn]6789[N](CC[NH]6Cc6c(O1)ccc(Br)c6)(CC[NH]8Cc1c5ccc(Br)c1)CC[NH]7Cc1c([O]39)ccc(Br)c1)(Oc1ccc(Br)cc1C[NH]1[Zn]3567[N](CC1)(CC[NH]3Cc1c([O]46)ccc(Br)c1)CC[NH]5Cc1c([O]27)ccc(Br)c1)[OH]C.N(=O)(=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: 21.893 ± 0.0015 Å
• b: 15.9613 ± 0.0015 Å
• c: 39.306 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13735.1 ± 1.9 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: 0.183
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No