Information card for entry 4120760

Structure parameters

• Formula: C44 H50 Dy2 N6 O12
• Calculated formula: C44 H50 Dy2 N6 O12
• SMILES: c12c(cccc1C=[N]1CCN3CC[N]4=Cc5c([O]6[Dy]7134(O2)([O]=C(O7)C)[O]1c2c(C=[N]3CCN4CC[N]7=Cc8c(c(ccc8)OC)O[Dy]861347[O]=C(O8)C)cccc2OC)c(OC)ccc5)OC
• Title of publication: Significant Enhancement of Energy Barriers in Dinuclear Dysprosium Single-Molecule Magnets Through Electron-Withdrawing Effects
• Authors of publication: Fatemah Habib; Gabriel Brunet; Veacheslav Vieru; Ilia Korobkov; Liviu F. Chibotaru; Muralee Murugesu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13242 - 13245
• a: 10.9716 ± 0.001 Å
• b: 11.0386 ± 0.0009 Å
• c: 11.357 ± 0.001 Å
• α: 102.875 ± 0.004°
• β: 114.786 ± 0.003°
• γ: 104.723 ± 0.004°
• Cell volume: 1119.56 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0174
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No