Information card for entry 1560751

Structure parameters

• Formula: C116 H120 Dy2 K2 O8 P8 S8
• Calculated formula: C116 H120 Dy2 K2 O8 P8 S8
• SMILES: [Dy]1234([S]=P(C3=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]=P([C]4P(=[S]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Dy]12345[S]6[K]78([S]2P(=C5P(=[S]3[K]23([S]1=P(C4=P6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O](C)CC[O]2C)[O](C)CC[O]3C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O](C)CC[O]7C)[O](C)CC[O]8C
• 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: 13.521 ± 0.0002 Å
• b: 20.9074 ± 0.0003 Å
• c: 22.2017 ± 0.0003 Å
• α: 71.645 ± 0.001°
• β: 79.408 ± 0.001°
• γ: 84.373 ± 0.001°
• Cell volume: 5849.94 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No