Information card for entry 1540701

Structure parameters

• Chemical name: 4-Y
• Formula: C70 H83 Se3 Y3
• Calculated formula: C70 H83 Se3 Y3
• SMILES: [Y]123456789([Se]([Y]%10%11%12%13%14%15%16%17([Se]([Y]%18%19%20%21%22%23%24%25([Se]1c1c(cc(cc1C)C)C)([cH]1[c]%21([cH]%20[cH]%19[cH]%181)C)[cH]1[cH]%22[cH]%23[cH]%24[c]%251C)c1c(cc(cc1C)C)C)([cH]1[cH]%10[cH]%11[cH]%12[c]%131C)[cH]1[c]%17([cH]%16[cH]%15[cH]%141)C)c1c(cc(cc1C)C)C)([cH]1[c]5([cH]4[cH]3[cH]21)C)[cH]1[cH]6[cH]7[cH]8[c]91C.c1c(cccc1)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: 14.9029 ± 0.0001 Å
• b: 18.4253 ± 0.0001 Å
• c: 23.423 ± 0.0002 Å
• α: 90°
• β: 103.035 ± 0.001°
• γ: 90°
• Cell volume: 6266 ± 0.08 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: 0.0225
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No