Information card for entry 1560756

Structure parameters

• Formula: C62 H70 Gd Na O6 P4 S4
• Calculated formula: C62 H70 Gd Na O6 P4 S4
• SMILES: [Gd]1234([S]=P(C3=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]=P(C4=P(S2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 14.1998 ± 0.0004 Å
• b: 30.9404 ± 0.0006 Å
• c: 15.6211 ± 0.0005 Å
• α: 90°
• β: 110.508 ± 0.003°
• γ: 90°
• Cell volume: 6428.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No