Information card for entry 7705806

Structure parameters

• Formula: C23 H22 Dy N9 S3
• Calculated formula: C23 H22 Dy N9 S3
• SMILES: [Dy]12345([n]6c7cccc6C=[N]1CCC[N]2=Cc1[n]3c(ccc1)C=[N]4CCC[N]5=C7)(N=C=S)(N=C=S)N=C=S
• Title of publication: Control of magnetic anisotropy by macrocyclic ligand distortion in a family of Dy^III and Er^III single molecule magnets.
• Authors of publication: Gil, Yolimar; Fuentealba, Pablo; Vega, Andrés; Spodine, Evgenia; Aravena, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17709 - 17718
• a: 8.4497 ± 0.0015 Å
• b: 12.612 ± 0.002 Å
• c: 13.166 ± 0.002 Å
• α: 97.249 ± 0.002°
• β: 105.438 ± 0.002°
• γ: 97.531 ± 0.002°
• Cell volume: 1321.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No