Information card for entry 4304125

Structure parameters

• Formula: C28 H18 N4 O11 Th
• Calculated formula: C28 H18 N4 O11 Th
• SMILES: [Th]123456(OC(=O)c7[n]2c2c8[n]5c(C(=O)O6)ccc8ccc2cc7)(OC(=O)c2[n]3c3c5[n]4c(C(=O)O1)ccc5ccc3cc2)([OH2])[OH2].O
• Title of publication: Affinity of the Highly Preorganized Ligand PDA (1,10-Phenanthroline-2,9-dicarboxylic acid) for Large Metal Ions of Higher Charge. A Crystallographic and Thermodynamic Study of PDA Complexes of Thorium(IV) and the Uranyl(VI) ion
• Authors of publication: Nolan E. Dean; Robert D. Hancock; Christopher L. Cahill; Mark Frisch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2000 - 2010
• a: 7.619 ± 0.0015 Å
• b: 10.423 ± 0.002 Å
• c: 17.367 ± 0.004 Å
• α: 94.93 ± 0.03°
• β: 97.57 ± 0.03°
• γ: 109.26 ± 0.03°
• Cell volume: 1278.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No