Information card for entry 7127571

Structure parameters

• Formula: C66 H98 B3 Dy N4 O4
• Calculated formula: C66 H98 B3 Dy N4 O4
• SMILES: [Dy]12(OB3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)(OB3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)([O]3CCCC3)([O]3CCCC3)[H][BH]([H]1)[H]2.c1ccccc1
• Title of publication: Insights into <i>D</i>_4h@metal-symmetry single-molecule magnetism: the case of a dysprosium-bis(boryloxide) complex.
• Authors of publication: Thomas-Hargreaves, Lewis R; Hunger, David; Kern, Michal; Wooles, Ashley J.; van Slageren, Joris; Chilton, Nicholas F.; Liddle, Stephen T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 733 - 736
• a: 12.7769 ± 0.0007 Å
• b: 13.6689 ± 0.0007 Å
• c: 19.8264 ± 0.0015 Å
• α: 107.413 ± 0.006°
• β: 92.621 ± 0.005°
• γ: 98.825 ± 0.004°
• Cell volume: 3249.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3221
• Weighted residual factors for all reflections included in the refinement: 0.3354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No