Information card for entry 4315471

Structure parameters

• Common name: hexakis(dmpu)lanthanum(III) iodide
• Chemical name: hexakis[1,3-dimethyltetrahydropyrimidin-2(1H)-one-κO]lanthanum(III) iodide
• Formula: C54 H108 I3 La N18 O9
• Calculated formula: C54 H108 I3 La N18 O9
• SMILES: C1(=[O][La]([O]=C2N(C)CCCN2C)([O]=C2N(C)CCCN2C)([O]=C2N(C)CCCN2C)([O]=C2N(C)CCCN2C)[O]=C2N(C)CCCN2C)N(CCCN1C)C.[I-].[I-].O=C1N(C)CCCN1C.[I-].O=C1N(C)CCCN1C.O=C1N(C)CCCN1C
• 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: 13.33 ± 0.01 Å
• b: 13.33 ± 0.01 Å
• c: 23.32 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120 ± 0.01°
• Cell volume: 3589 ± 4 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: 0.06
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.087 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No