Information card for entry 1540699

Structure parameters

• Chemical name: 3-Dy
• Formula: C99 H147 As3 Dy3 Li3 O9
• Calculated formula: C99 H147 As3 Dy3 Li3 O9
• SMILES: [Dy]123456789([As]%10([Dy]%11%12%13%14%15%16%17%18([As]%19([Dy]%20%21%22%23%24%25%26%27([As]1(c1c(cc(cc1C)C)C)[Li]%10%19)([cH]1[cH]%26[cH]%27[c]%25([cH]%241)C)[cH]1[c]%23([cH]%22[cH]%21[cH]%201)C)c1c(cc(cc1C)C)C)([cH]1[cH]%18[c]%13([cH]%12[cH]%111)C)[cH]1[cH]%14[cH]%15[cH]%16[c]%171C)c1c(C)cc(cc1C)C)([cH]1[cH]2[c]3(C)[cH]9[cH]81)[cH]1[cH]4[cH]5[cH]6[c]71C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• 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: 22.451 ± 0.0004 Å
• b: 15.8357 ± 0.0003 Å
• c: 28.0477 ± 0.0005 Å
• α: 90°
• β: 95.47 ± 0.002°
• γ: 90°
• Cell volume: 9926.3 ± 0.3 ų
• Cell temperature: 150.01 ± 0.11 K
• Ambient diffraction temperature: 150.01 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No