Information card for entry 7119008

Structure parameters

• Formula: C40 H112 I3 N8 Nd O10 P4
• Calculated formula: C40 H112 I3 N8 Nd O10 P4
• SMILES: C(C)(C)(C)P(NC(C)C)(NC(C)C)=[O][Nd]([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 unprecedented zero field neodymium(III) single-ion magnet based on a phosphonic diamide
• Authors of publication: Sandeep K. Gupta; Thayalan Rajeshkumar; Gopalan Rajaraman; Ramaswamy Murugavel
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7168
• a: 13.7969 ± 0.0011 Å
• b: 14.7646 ± 0.001 Å
• c: 20.728 ± 0.002 Å
• α: 92.826 ± 0.009°
• β: 108.606 ± 0.007°
• γ: 114.956 ± 0.008°
• Cell volume: 3544 ± 0.6 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: 0.0311
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No