Information card for entry 4345530

Structure parameters

• Formula: C40 H26 Dy F9 N2 O6
• Calculated formula: C40 H26 Dy F9 N2 O6
• SMILES: [Dy]1234([O]=C(C(F)(F)F)C=C(O1)c1ccccc1)([O]=C(C(F)(F)F)C=C(O2)c1ccccc1)([O]=C(C(F)(F)F)C=C(O3)c1ccccc1)[n]1ccccc1c1[n]4cccc1
• 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: 11.102 ± 0.007 Å
• b: 22.737 ± 0.013 Å
• c: 15.916 ± 0.009 Å
• α: 90°
• β: 103.02 ± 0.012°
• γ: 90°
• Cell volume: 3914 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No