Information card for entry 4345531

Structure parameters

• Formula: C30 H22 Dy F9 O8
• Calculated formula: C30 H22 Dy F9 O8
• SMILES: [Dy]123(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)([OH2])([OH2])([O]=C(c1ccccc1)C=C(O2)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)c1ccccc1
• Title of publication: Electrostatic Potential Determined Magnetic Dynamics Observed in Two Mononuclear β-Diketone Dysprosium(III) Single-Molecule Magnets.
• Authors of publication: Cen, Pei-Pei; Zhang, Sheng; Liu, Xiang-Yu; Song, Wei-Ming; Zhang, Yi-Quan; Xie, Gang; Chen, San-Ping
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3644 - 3656
• a: 10.7364 ± 0.0013 Å
• b: 13.0536 ± 0.0015 Å
• c: 22.849 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3202.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No