Information card for entry 4106885

Structure parameters

• Formula: C80 H92 Dy2 Fe2 N4 O24
• Calculated formula: C80 H92 Dy2 Fe2 N4 O24
• SMILES: C1C[O]2[Dy]345678([N]1(CC[O]4[Fe]149([OH]3[Fe]3%102([O]=C(c2ccc(cc2)C)O6)[O]=C(O[Dy]26%11%12([N](CC[O]42)(CC[O]%106)CC[OH]%11)([OH]13)(OC(c1ccc(cc1)C)=[O]9)OC(c1ccc(cc1)C)=[O]%12)c1ccc(cc1)C)[O]=C(O7)c1ccc(cc1)C)CC[OH]5)[O]=C(c1ccc(cc1)C)O8.C(=O)(c1ccc(cc1)C)O.C(#N)C.C(=O)(c1ccc(cc1)C)O.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: 11.5412 ± 0.001 Å
• b: 14.2757 ± 0.0013 Å
• c: 14.487 ± 0.0012 Å
• α: 61.979 ± 0.006°
• β: 87.646 ± 0.007°
• γ: 80.384 ± 0.007°
• Cell volume: 2075.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No