Information card for entry 4104217

Structure parameters

• Common name: Dy(hfac)3(NITPhOEt)2
• Chemical name: Tris(hexafluoroacetylacetonate) bis(2,4'-ethoxophenyl-4,4,5,5,-tetramethylimidazolidine -3-oxide-1-oxyl) dysprosium
• Formula: C45 H45 Dy F18 N4 O12
• Calculated formula: C45 H45 Dy F18 N4 O12
• SMILES: [Dy]123(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)([O]=[N]1C(C)(C)C(N(=O)=C1c1ccc(OCC)cc1)(C)C)[O]=[N]1C(C)(C(N(=O)=C1c1ccc(OCC)cc1)(C)C)C
• Title of publication: Magnetic Anisotropy of Dysprosium(III) in a Low-Symmetry Environment: A Theoretical and Experimental Investigation
• Authors of publication: Kevin Bernot; Javier Luzon; Lapo Bogani; Mael Etienne; Claudio Sangregorio; Muralidharan Shanmugam; Andrea Caneschi; Roberta Sessoli; Dante Gatteschi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5573 - 5579
• a: 12.259 ± 0.005 Å
• b: 14.235 ± 0.004 Å
• c: 17.56 ± 0.001 Å
• α: 98.111 ± 0.002°
• β: 103.836 ± 0.005°
• γ: 111.26 ± 0.008°
• Cell volume: 2683.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No