Information card for entry 7705808

Structure parameters

• Formula: C21 H18 Er N9 S3
• Calculated formula: C21 H18 Er N9 S3
• SMILES: [Er]12345([n]6c7cccc6C=[N]1CC[N]2=Cc1[n]3c(ccc1)C=[N]4CC[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: 8.0032 ± 0.0011 Å
• b: 12.8417 ± 0.0017 Å
• c: 12.8568 ± 0.0017 Å
• α: 99.871 ± 0.001°
• β: 104.272 ± 0.001°
• γ: 98.376 ± 0.001°
• Cell volume: 1236.9 ± 0.3 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: 0.026
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No