Information card for entry 1550047

Structure parameters

• Formula: C64 H70 B Dy F20
• Calculated formula: C64 H70 B Dy F20
• SMILES: [Dy]12345678([c]9([c]4(C(C)C)[c]3(C(C)C)[c]2([c]19C(C)C)C(C)C)C(C)C)[c]1([c]5(C(C)C)[c]6(C(C)C)[c]7([c]18C(C)C)C(C)C)C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: High-temperature magnetic blocking and magneto-structural correlations in a series of dysprosium(iii) metallocenium single-molecule magnets.
• Authors of publication: Randall McClain, K.; Gould, Colin A.; Chakarawet, Khetpakorn; Teat, Simon J.; Groshens, Thomas J.; Long, Jeffrey R.; Harvey, Benjamin G.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 45
• Pages of publication: 8492 - 8503
• a: 15.2173 ± 0.0004 Å
• b: 22.8792 ± 0.0006 Å
• c: 16.8807 ± 0.0005 Å
• α: 90°
• β: 90.605 ± 0.001°
• γ: 90°
• Cell volume: 5876.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No