Information card for entry 1560749

Structure parameters

• Formula: C68 H65 Dy O P4 S4
• Calculated formula: C68 H65 Dy O P4 S4
• SMILES: [Dy]1234([S]=P(C3=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]=P(C4P(=[S]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Correlating axial and equatorial ligand field effects to the single-molecule magnet performances of a family of dysprosium bis-methanediide complexes
• Authors of publication: Thomas-Hargreaves, Lewis R.; Giansiracusa, Marcus J.; Gregson, Matthew; Zanda, Emanuele; O'Donnell, Felix; Wooles, Ashley J.; Chilton, Nicholas F.; Liddle, Stephen T.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3911 - 3920
• a: 11.2686 ± 0.0006 Å
• b: 12.7447 ± 0.0003 Å
• c: 21.7296 ± 0.0012 Å
• α: 89.265 ± 0.003°
• β: 88.319 ± 0.004°
• γ: 83.122 ± 0.003°
• Cell volume: 3096.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No