Information card for entry 4349806

Structure parameters

• Formula: C27 H34 Er F9 N10 O11 S3
• Calculated formula: C27 H34 Er F9 N10 O11 S3
• SMILES: [Er]1234([n]5c(cccc5)N(C)[N]1=Cc1n(C)cc[n]21)([n]1c(cccc1)N(C)[N]3=Cc1n(C)cc[n]41)(OS(=O)(=O)C(F)(F)F)([OH]C)[OH]C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: New field-induced single ion magnets based on prolate Er(iii) and Yb(iii) ions: tuning the energy barrierUeffby the choice of counterions within an N3-tridentate Schiff-base scaffold
• Authors of publication: Gorczyński, Adam; Marcinkowski, Dawid; Kubicki, Maciej; Löffler, Marta; Korabik, Maria; Karbowiak, Mirosław; Wiśniewski, Piotr; Rudowicz, Czesław; Patroniak, Violetta
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 605
• a: 10.9049 ± 0.0004 Å
• b: 15.0238 ± 0.0004 Å
• c: 27.3563 ± 0.0009 Å
• α: 90°
• β: 100.35 ± 0.004°
• γ: 90°
• Cell volume: 4408.9 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No