Information card for entry 4516068

Structure parameters

• Formula: C72 H78 Al2 Er2 N6 O18
• Calculated formula: C72 H78 Al2 Er2 N6 O18
• SMILES: C1C[O]2[Al]3456[OH]7[Er]89%10%112([N]1(CC[O]9[Al]127([O]=C(O%10)c7ccc(cc7)C)[OH]4[Er]479%10([N](CC[O]17)(CC[O]59)Cc1cccc[n]41)(OC(=[O]2)c1ccc(cc1)C)(OC(=[O]6)c1ccc(cc1)C)[O]=C(O%10)c1ccc(cc1)C)Cc1cccc[n]81)(OC(=[O]3)c1ccc(cc1)C)[O]=C(O%11)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: 27.6738 ± 0.0003 Å
• b: 10.7124 ± 0.0002 Å
• c: 24.3659 ± 0.0003 Å
• α: 90°
• β: 94.188 ± 0.001°
• γ: 90°
• Cell volume: 7204.05 ± 0.18 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: 0.0243
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No