Information card for entry 1560757

Structure parameters

• Formula: C72 H84 Dy K N2 O7 P4 S4
• Calculated formula: C72 H84 Dy K N2 O7 P4 S4
• SMILES: [Dy]1234([S]=P(C3=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]=P(c1ccccc1)(c1ccccc1)C4=P(S2)(c1ccccc1)c1ccccc1.O1CCCC1.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• 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: 15.0677 ± 0.0003 Å
• b: 15.8625 ± 0.0004 Å
• c: 17.3285 ± 0.0003 Å
• α: 97.435 ± 0.002°
• β: 91.979 ± 0.002°
• γ: 116.19 ± 0.002°
• Cell volume: 3665.66 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No