Information card for entry 1543094

Structure parameters

• Formula: C40 H112 I3 N8 O10 P4 Y
• Calculated formula: C40 H112 I3 N8 O10 P4 Y
• SMILES: C(C)(C)(C)P(NC(C)C)(NC(C)C)=[O][Y]([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: An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature
• Authors of publication: Gupta, Sandeep K.; Rajeshkumar, Thayalan; Rajaraman, Gopalan; Murugavel, Ramaswamy
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5181
• a: 13.7506 ± 0.0013 Å
• b: 14.727 ± 0.002 Å
• c: 20.641 ± 0.002 Å
• α: 92.293 ± 0.014°
• β: 108.245 ± 0.01°
• γ: 114.902 ± 0.008°
• Cell volume: 3528.3 ± 0.8 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: 0.036
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No