Information card for entry 1540698

Structure parameters

• Chemical name: 2-Dy
• Formula: C70 H83 As3 Dy3
• Calculated formula: C70 H83 As3 Dy3
• SMILES: [Dy]123456789([As]([Dy]%10%11%12%13%14%15%16%17([As]([Dy]%18%19%20%21%22%23%24%25([As]1c1c(cc(cc1C)C)C)([cH]1[cH]%18[cH]%19[cH]%20[c]%211C)[cH]1[c]%25([cH]%24[cH]%23[cH]%221)C)c1c(cc(cc1C)C)C)([cH]1[c]%13([cH]%12[cH]%11[cH]%101)C)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171C)c1c(cc(cc1C)C)C)([cH]1[cH]2[cH]3[cH]4[c]51C)[cH]1[cH]6[cH]7[cH]8[c]91C.c1ccccc1C
• 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: 14.9242 ± 0.0003 Å
• b: 18.6105 ± 0.0004 Å
• c: 23.7155 ± 0.0005 Å
• α: 90°
• β: 103.461 ± 0.002°
• γ: 90°
• Cell volume: 6406 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.043
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No