Information card for entry 7711992

Structure parameters

• Formula: C32 H36 Dy N5 O16
• Calculated formula: C32 H36 Dy N5 O16
• SMILES: [Dy]1234(Oc5c([O]1C)cc(cc5/C=[NH+]/c1c(O)ccc(c1)C)C)(Oc1c([O]2C)cc(cc1/C=[NH+]/c1c(O)ccc(c1)C)C)([OH2])([O]=N(=O)O3)ON(=[O]4)=O.N(=O)(=O)[O-]
• Title of publication: Combined experimental and theoretical studies on a series of mononuclear Ln^III single-molecule magnets: dramatic influence of remote substitution on the magnetic dynamics in Dy analogues.
• Authors of publication: Pramanik, Kuheli; Jagličić, Zvonko; Herchel, Radovan; Brandão, Paula; Jana, Narayan Ch; Panja, Anangamohan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1241 - 1256
• a: 10.232 ± 0.002 Å
• b: 12.552 ± 0.002 Å
• c: 14.195 ± 0.003 Å
• α: 89.362 ± 0.005°
• β: 78.082 ± 0.007°
• γ: 78.575 ± 0.006°
• Cell volume: 1747.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No