Information card for entry 1550049

Structure parameters

• Formula: C58 H58 B Dy F20
• Calculated formula: C58 H58 B Dy F20
• SMILES: [Dy]12345678([cH]9[c]4([c]3([c]2([c]19C(C)C)C(C)C)C(C)C)C(C)C)[cH]1[c]8([c]7([c]6([c]51C(C)C)C(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(c(F)c(F)c(c1F)F)F)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: 16.5863 ± 0.0017 Å
• b: 14.4989 ± 0.0015 Å
• c: 22.708 ± 0.002 Å
• α: 90°
• β: 90.0586 ± 0.0016°
• γ: 90°
• Cell volume: 5460.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.66 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No