Information card for entry 7709095

Structure parameters

• Formula: C28 H31 Cl Dy N8 O4 S2
• Calculated formula: C27 H31 Cl Dy N9 O4 S2
• SMILES: [Dy]1234([O]=C(Nc5ccccc5)N[N]2=C(c2[n]4c(C(=[N]3NC(=[O]1)Nc1ccccc1)C)ccc2)C)([OH]C)([OH]C)(N=C=S)N=C=S.[Cl-]
• Title of publication: Effect of an axial coordination environment on quantum tunnelling of magnetization for dysprosium single-ion magnets with theoretical insight.
• Authors of publication: Mondal, Arpan; Konar, Sanjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 1464 - 1473
• a: 21.4811 ± 0.0016 Å
• b: 9.7468 ± 0.0009 Å
• c: 15.2004 ± 0.0013 Å
• α: 90°
• β: 100.532 ± 0.002°
• γ: 90°
• Cell volume: 3128.9 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No