Information card for entry 4106884

Structure parameters

• Formula: C60 H67 Dy2 Fe2 N5 O20
• Calculated formula: C60 H64 Dy2 Fe2 N5 O20
• SMILES: C1C[O]2[Dy]345678([N]1(CC[O]4[Fe]149([OH]3[Fe]3%102([O]=C(O6)c2ccccc2)[O]=C(O[Dy]26%11%12([N](CC[O]42)(CC[O]%106)CC[OH]%11)([OH]13)(OC(c1ccccc1)=[O]9)OC(c1ccccc1)=[O]%12)c1ccccc1)[O]=C(O7)c1ccccc1)CC[OH]5)[O]=C(c1ccccc1)O8.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Effect of Ligand Substitution on the Interaction Between Anisotropic Dy(III) Ions and57Fe Nuclei in Fe2Dy2 Coordination Clusters
• Authors of publication: Valeriu Mereacre; Amer Baniodeh; Christopher E. Anson; Annie K. Powell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15335 - 15337
• a: 18.7113 ± 0.0009 Å
• b: 15.8961 ± 0.0008 Å
• c: 21.8206 ± 0.0011 Å
• α: 90°
• β: 110.308 ± 0.001°
• γ: 90°
• Cell volume: 6086.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No