Information card for entry 4336077

Structure parameters

• Formula: C32 H40 O8 P4 S8 Th
• Calculated formula: C32 H40 O8 P4 S8 Th
• SMILES: [Th]1234([S]=P(S3)(c3ccc(cc3)OC)OC)([S]=P(S2)(c2ccc(cc2)OC)OC)([S]=P(S1)(c1ccc(cc1)OC)OC)[S]=P(S4)(c1ccc(cc1)OC)OC
• Title of publication: Systematic Investigation of Thorium(IV)- and Uranium(IV)-Ligand Bonding in Dithiophosphonate, Thioselenophosphinate, and Diselenophosphonate Complexes
• Authors of publication: Andrew C. Behrle; Charles L. Barnes; Nikolas Kaltsoyannis; Justin R. Walensky
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10623 - 10631
• a: 16.4771 ± 0.0014 Å
• b: 15.8152 ± 0.0014 Å
• c: 18.3267 ± 0.0016 Å
• α: 90°
• β: 112.779 ± 0.001°
• γ: 90°
• Cell volume: 4403.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No