Information card for entry 7044858

Structure parameters

• Formula: C40 H112 I3 N8 O10 P4 Tb
• Calculated formula: C40 H112 I3 N8 O10 P4 Tb
• SMILES: C(C)(C)(C)P(NC(C)C)(NC(C)C)=[O][Tb]([O]=P(C(C)(C)C)(NC(C)C)NC(C)C)([OH2])([OH2])([OH2])([OH2])[OH2].C(C)(C)(C)P(=O)(NC(C)C)NC(C)C.C(C)(C)(C)P(=O)(NC(C)C)NC(C)C.[I-].[I-].[I-].O
• Title of publication: Is a strong axial crystal-field the only essential condition for a large magnetic anisotropy barrier? The case of non-Kramers Ho(iii) versus Tb(iii ).
• Authors of publication: Gupta, Sandeep K.; Rajeshkumar, Thayalan; Rajaraman, Gopalan; Murugavel, Ramaswamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 357 - 366
• a: 13.789 ± 0.002 Å
• b: 14.794 ± 0.002 Å
• c: 20.679 ± 0.004 Å
• α: 92.515 ± 0.015°
• β: 108.184 ± 0.013°
• γ: 115.182 ± 0.012°
• Cell volume: 3549.4 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No