Information card for entry 7107419

Structure parameters

• Formula: C96 H84 Er4 N12 O12
• Calculated formula: C96 H84 Er4 N12 O12
• SMILES: c12ccccc1C=[N]1CC[N]3=Cc4c([O]5[Er]67813([N](=Cc1c(O7)cccc1)CC[N]6=Cc1ccccc1[O]8[Er]13675[O](c5ccccc5C=[N]3CC[N]1=Cc1c(O6)cccc1)[Er]1356([N](=Cc8c(O5)cccc8)CC[N]1=Cc1ccccc1[O]76)[O]1c5c(C=[N]6CC[N]7=Cc8c(cccc8)O[Er]89%10167[N](=Cc1c(O%10)cccc1)CC[N]9=Cc1ccccc1[O]38)cccc5)O2)cccc4
• 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: 13.4526 ± 0.0005 Å
• b: 13.9702 ± 0.0006 Å
• c: 15.7336 ± 0.0006 Å
• α: 68.813 ± 0.002°
• β: 78.546 ± 0.002°
• γ: 63.379 ± 0.002°
• Cell volume: 2462.38 ± 0.18 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: 0.0582
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No