Information card for entry 1540700

Structure parameters

• Chemical name: 4-Dy
• Formula: C70 H83 Dy3 Se3
• Calculated formula: C70 H83 Dy3 Se3
• SMILES: [Dy]123456789([Se]([Dy]%10%11%12%13%14%15%16%17([Se]([Dy]%18%19%20%21%22%23%24%25([Se]1c1c(cc(cc1C)C)C)([c]1([cH]%18[cH]%19[cH]%20[cH]%211)C)[c]1([cH]%25[cH]%24[cH]%23[cH]%221)C)c1c(cc(cc1C)C)C)([c]1([cH]%10[cH]%11[cH]%12[cH]%131)C)[c]1([cH]%17[cH]%16[cH]%15[cH]%141)C)c1c(cc(cc1C)C)C)([c]1([cH]5[cH]4[cH]3[cH]21)C)[c]1([cH]6[cH]7[cH]8[cH]91)C.c1(ccccc1)C
• Title of publication: Magneto-structural correlations in arsenic- and selenium-ligated dysprosium single-molecule magnets
• Authors of publication: Pugh, Thomas; Vieru, Veacheslav; Chibotaru, Liviu F.; Layfield, Richard A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2128
• a: 14.8845 ± 0.0013 Å
• b: 18.4953 ± 0.0014 Å
• c: 23.4214 ± 0.0018 Å
• α: 90°
• β: 103.098 ± 0.008°
• γ: 90°
• Cell volume: 6280 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No