Information card for entry 7709094

Structure parameters

• Formula: C51 H59 B2 Cl Dy N8 O7
• Calculated formula: C52 H59 B2 Cl Dy N7 O7
• SMILES: [Dy]123456([O]=C(Nc7ccccc7)N[N]4=C(c4[n]5c(ccc4)C(=[N]6NC(=[O]1)Nc1ccccc1)C)C)([O]([B]([O]2C)(c1ccccc1)c1ccccc1)C)[O](C)[B]([O]3C)(c1ccccc1)c1ccccc1.[Cl-].OC
• 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: 11.9371 ± 0.0002 Å
• b: 19.0224 ± 0.0004 Å
• c: 22.7876 ± 0.0004 Å
• α: 90°
• β: 91.536 ± 0.001°
• γ: 90°
• Cell volume: 5172.57 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0413
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No