Information card for entry 7711994

Structure parameters

• Formula: C30 H32 N5 O16 Yb
• Calculated formula: C30 H32 N5 O16 Yb
• SMILES: [Yb]1234(Oc5c([O]1C)cc(cc5/C=[NH+]/c1c(O)cccc1)C)(Oc1c(cc(cc1[O]2C)C)/C=[NH+]/c1c(O)cccc1)(ON(=[O]3)=O)([O]=N(=O)O4)[OH2].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: 10.312 ± 0.0005 Å
• b: 11.7797 ± 0.0006 Å
• c: 14.4411 ± 0.0008 Å
• α: 89.02 ± 0.003°
• β: 78.107 ± 0.002°
• γ: 76.588 ± 0.002°
• Cell volume: 1668.85 ± 0.15 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: 0.0322
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No