Information card for entry 4336078

Structure parameters

• Formula: C28 H32 O4 P4 Se8 Th
• Calculated formula: C28 H32 O4 P4 Se8 Th
• SMILES: c1(ccccc1)P1(OC)=[Se][Th]234([Se]1)([Se]=P(c1ccccc1)(OC)[Se]2)([Se]=P(c1ccccc1)(OC)[Se]3)[Se]=P(c1ccccc1)(OC)[Se]4
• 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: 19.1065 ± 0.0004 Å
• b: 19.1065 ± 0.0004 Å
• c: 10.8977 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3978.3 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No