Information card for entry 7711996

Structure parameters

• Formula: C30 H32 Ho N5 O16
• Calculated formula: C30 H32 Ho N5 O16
• SMILES: [Ho]1234(Oc5c([O]1C)cc(cc5/C=[NH+]/c1c(O)cccc1)C)(Oc1c([O]2C)cc(cc1/C=[NH+]/c1c(O)cccc1)C)(ON(=[O]3)=O)(ON(=[O]4)=O)[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: 10.301 ± 0.0005 Å
• b: 11.8039 ± 0.0006 Å
• c: 14.4529 ± 0.0007 Å
• α: 89.278 ± 0.002°
• β: 78.052 ± 0.002°
• γ: 76.709 ± 0.002°
• Cell volume: 1672.1 ± 0.14 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: 0.0252
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No