Information card for entry 7023582

Structure parameters

• Chemical name: tetraaquahexakisethylenediaminethorium(IV)
• Formula: C10 H20 N2 O12 Th
• Calculated formula: C10 H20 N2 O12 Th
• SMILES: [Th]12345([OH2])(OC(=O)C[N]5(CC(=O)O1)CC[N]4(CC(=O)O3)CC(=O)O2)([OH2])([OH2])[OH2]
• Title of publication: Synthesis and characterization of homo- and heteronuclear molecular Al3+ and Th4+ species chelated by the ethylenediaminetetraacetate (edta) ligand.
• Authors of publication: Fairley, Melissa; Unruh, Daniel K.; Donovan, Amy; Abeysinghe, Samangi; Forbes, Tori Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13706 - 13714
• a: 8.5283 ± 0.0005 Å
• b: 12.0641 ± 0.0007 Å
• c: 15.8846 ± 0.0009 Å
• α: 90°
• β: 105.335 ± 0.002°
• γ: 90°
• Cell volume: 1576.12 ± 0.16 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 181 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0134
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No