Information card for entry 4516069

Structure parameters

• Formula: C72 H78 Er2 Fe2 N6 O18
• Calculated formula: C72 H78 Er2 Fe2 N6 O18
• SMILES: C1C[O]2[Er]345678([N]1(CC[O]5[Fe]159([OH]4[Fe]4%102([O]=C(O6)c2ccc(cc2)C)[OH]1[Er]126%11([N](CC[O]52)(CC[O]46)Cc2cccc[n]12)(OC(=[O]9)c1ccc(cc1)C)(OC(=[O]%10)c1ccc(cc1)C)[O]=C(O%11)c1ccc(cc1)C)[O]=C(O7)c1ccc(cc1)C)Cc1cccc[n]31)[O]=C(O8)c1ccc(cc1)C.C(#N)C.C(#N)C
• Title of publication: Butterfly M₂^IIIEr₂ (M^III = Fe and Al) SMMs: Synthesis, Characterization, and Magnetic Properties.
• Authors of publication: Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 6360 - 6368
• a: 28.6269 ± 0.0007 Å
• b: 10.5683 ± 0.0003 Å
• c: 24.3695 ± 0.0005 Å
• α: 90°
• β: 94.926 ± 0.002°
• γ: 90°
• Cell volume: 7345.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No