Information card for entry 7107420

Structure parameters

• Formula: C96 H84 Gd4 N12 O12
• Calculated formula: C96 H84 Gd4 N12 O12
• SMILES: c12c(C=[N]3CC[N]4=Cc5c(O[Gd]678934[N](CC[N]6=Cc3ccccc3[O]9[Gd]3469([N](=Cc%10c(O4)cccc%10)CC[N]3=Cc3ccccc3[O]6[Gd]346%10([N](=Cc%11c(O6)cccc%11)CC[N]3=Cc3ccccc3[O]9%10)[O]3c6ccccc6C=[N]6CC[N]9=Cc%10ccccc%10O[Gd]%10%11%12369[N](=Cc3c(O%11)cccc3)CC[N]%10=Cc3ccccc3[O]4%12)[O]17)=Cc1c(O8)cccc1)cccc5)cccc2
• Title of publication: A unique tetranuclear ErIII4 cluster exhibiting field-induced single-molecule magnetism
• Authors of publication: Bong Ho Koo; Kwang Soo Lim; Dae Won Ryu; Woo Ram Lee; Eui Kwan Koh; Chang Seop Hong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2519
• a: 13.4952 ± 0.001 Å
• b: 14.1163 ± 0.0009 Å
• c: 15.6159 ± 0.0011 Å
• α: 69.947 ± 0.004°
• β: 79.251 ± 0.005°
• γ: 63.093 ± 0.004°
• Cell volume: 2490.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No