Information card for entry 7045403

Structure parameters

• Formula: C66 H80 Dy2 Mn4 N8 O28
• Calculated formula: C66 H80 Dy2 Mn4 N8 O28
• SMILES: C1C[N]23CC[O]45[Mn]6783([N]1(CC[O]17[Mn]379%10[O]%116[Mn]6%12%135[O]9([Dy]5941([O]=C(O3)c1ccccc1)(OC(=[O]5)c1ccccc1)(ON(=[O]9)=O)[O]=C(O%13)c1ccccc1)[Mn]13459[N]%13(CC[N]1(CC[O]%105[Dy]15%11([O]=C(O7)c7ccccc7)([O]63CC%13)([O]=C(O%12)c3ccccc3)([O]=C(c3ccccc3)O1)ON(=[O]5)=O)CC[OH]9)CC[OH]4)CC[OH]8)[OH]CC2.N#CC.C(#N)C
• Title of publication: Effect of ligand substitution on the SMM properties of three isostructural families of double-cubane Mn₄Ln₂ coordination clusters.
• Authors of publication: Akhtar, Muhammad Nadeem; Lan, Yanhua; AlDamen, Murad A.; Zheng, Yan-Zhen; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3485 - 3495
• a: 12.9182 ± 0.0004 Å
• b: 15.1094 ± 0.0004 Å
• c: 18.673 ± 0.0006 Å
• α: 90°
• β: 99.213 ± 0.001°
• γ: 90°
• Cell volume: 3597.7 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No