Information card for entry 7708080

Structure parameters

• Formula: C30 H30 Br Dy F2 N4 O2
• Calculated formula: C30 H30 Br Dy F2 N4 O2
• SMILES: [Dy]12345(Br)Oc6c(C[N]4(CC[N]3(Cc3[n]2cc(F)cc3)Cc2c(O1)ccc(c2)C)Cc1[n]5cc(F)cc1)cc(cc6)C
• 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: 8.6384 ± 0.0003 Å
• b: 18.2435 ± 0.0007 Å
• c: 17.9368 ± 0.0006 Å
• α: 90°
• β: 91.32 ± 0.001°
• γ: 90°
• Cell volume: 2825.99 ± 0.17 ų
• Cell temperature: 296.25 K
• Ambient diffraction temperature: 296.25 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: 0.0702
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No