Information card for entry 4106888

Structure parameters

• Formula: C72 H70 Dy2 Fe2 N14 O20
• Calculated formula: C72 H70 Dy2 Fe2 N14 O20
• SMILES: C1C[O]2[Dy]345678([N]1(CC[O]4[Fe]149([OH]3[Fe]3%102([O]=C(c2ccc(cc2)C#N)O6)[O]=C(O[Dy]26%11%12([N](CC[O]42)(CC[O]%106)CC[OH]%11)([OH]13)(OC(c1ccc(cc1)C#N)=[O]9)[O]=C(c1ccc(cc1)C#N)O%12)c1ccc(cc1)C#N)[O]=C(O8)c1ccc(cc1)C#N)CC[OH]5)[O]=C(c1ccc(cc1)C#N)O7.C(#N)C.C(#N)C.C(#N)C.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: 11.9912 ± 0.0006 Å
• b: 12.8733 ± 0.0007 Å
• c: 14.5474 ± 0.0008 Å
• α: 70.567 ± 0.004°
• β: 79.101 ± 0.004°
• γ: 67.143 ± 0.004°
• Cell volume: 1946.78 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No