Information card for entry 4315473

Structure parameters

• Common name: hexakis(dmpu)neodymium(III) iodide
• Chemical name: hexakis[1,3-dimethyltetrahydropyrimidin-2(1H)-one-κO]neodymium(III) iodide
• Formula: C54 H108 I3 N18 Nd O9
• Calculated formula: C54 H108 I3 N18 Nd O9
• SMILES: C1(=[O][Nd]([O]=C2N(C)CCCN2C)([O]=C2N(C)CCCN2C)([O]=C2N(C)CCCN2C)([O]=C2N(C)CCCN2C)[O]=C2N(C)CCCN2C)N(C)CCCN1C.C1(=O)N(C)CCCN1C.[I-].[I-].C1(=O)N(C)CCCN1C.C1(=O)N(C)CCCN1C.[I-]
• Title of publication: Structural Study of the N,N'-Dimethylpropyleneurea Solvated Lanthanoid(III) Ions in Solution and Solid State with an Analysis of the Ionic Radii of Lanthanoid(III) Ions
• Authors of publication: Daniel Lundberg; Ingmar Persson; Lars Eriksson; Paola D'Angelo; Simone de Panfilis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4420 - 4432
• a: 13.2344 ± 0.0003 Å
• b: 13.2344 ± 0.0003 Å
• c: 23.2595 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3528.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No