Information card for entry 1514766

Structure parameters

• Formula: C58 H78 Br6 Dy N9 O14 Zn2
• Calculated formula: C58 H76.5 Br6 Dy N9 O13.25 Zn2
• SMILES: [Dy]1234(Oc5ccc(Br)cc5C[NH]5[Zn]6789[N](CC5)(CC[NH]7Cc5c([O]18)ccc(Br)c5)CC[NH]6Cc1c([O]29)ccc(Br)c1)(Oc1ccc(Br)cc1C[NH]1[Zn]2567[N](CC1)(CC[NH]5Cc1c([O]36)ccc(Br)c1)CC[NH]2Cc1c([O]47)ccc(Br)c1)[OH]C.O.N(=O)(=O)[O-].OC.OC.OC
• 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: 22.0395 ± 0.0005 Å
• b: 16.0165 ± 0.0004 Å
• c: 39.3819 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13901.6 ± 0.5 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: 0.1014
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No