Information card for entry 7715451

Structure parameters

• Formula: C42 H42 Dy N5 O13 Zn2
• Calculated formula: C42 H42 Dy N5 O13 Zn2
• SMILES: [Dy]12345([O]6[Zn]78([O]2c2c(C[O]5[Zn]59([O]4c4c(cc(cc4C6)C)C=[N]9c4c6[n]5cccc6ccc4)[O]=C(O1)C)cc(cc2C=[N]7c1c2[n]8cccc2ccc1)C)[O]=C(O3)C)([OH]C)[OH]C.O=N(=O)[O-]
• Title of publication: Effect of diamagnetic Zn(II) ions on the SMM properties of a series of trinuclear ZnDy₂ and tetranuclear Zn₂Dy₂ (Ln^III = Dy, Tb, Gd) complexes: combined experimental and theoretical studies.
• Authors of publication: Shukla, Pooja; Tarannum, Ibtesham; Roy, Soumalya; Rajput, Amit; Lama, Prem; Singh, Saurabh Kumar; Kłak, Julia; Lee, Junseong; Das, Sourav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 7053 - 7066
• a: 12.027 ± 0.004 Å
• b: 20.8 ± 0.006 Å
• c: 18.417 ± 0.005 Å
• α: 90°
• β: 106.674 ± 0.008°
• γ: 90°
• Cell volume: 4414 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No