Information card for entry 7705805

Structure parameters

• Formula: C23 H22 Er N9 S3
• Calculated formula: C23 H22 Er N9 S3
• SMILES: [Er]12345(N=C=S)(N=C=S)(N=C=S)[N]6=Cc7[n]2c(C=[N]5CCC[N]4=Cc2[n]3c(C=[N]1CCC6)ccc2)ccc7
• 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: 8.4534 ± 0.0006 Å
• b: 12.5863 ± 0.0009 Å
• c: 13.169 ± 0.0009 Å
• α: 97.086 ± 0.001°
• β: 105.583 ± 0.001°
• γ: 97.529 ± 0.001°
• Cell volume: 1319.43 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0218
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No