Information card for entry 7708081

Structure parameters

• Formula: C30 H30 Br F2 N4 O2 Y
• Calculated formula: C30 H30 Br F2 N4 O2 Y
• SMILES: Br[Y]12345[n]6cc(ccc6C[N]1(CC[N]2(Cc1c(ccc(c1)C)O5)Cc1ccc(c[n]31)F)Cc1c(ccc(c1)C)O4)F
• Title of publication: Improving the single-molecule magnet properties of two pentagonal bipyramidal Dy³⁺ compounds by the introduction of both electron-withdrawing and -donating groups.
• Authors of publication: Zhu, Li; Dong, Yubao; Yin, Bing; Ma, Pengtao; Li, Dongfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 36
• Pages of publication: 12607 - 12618
• a: 8.623 ± 0.006 Å
• b: 18.225 ± 0.013 Å
• c: 17.923 ± 0.013 Å
• α: 90°
• β: 89.931 ± 0.002°
• γ: 90°
• Cell volume: 2817 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1716
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No