Information card for entry 4326415

Structure parameters

• Formula: C24 H52 O38 Th6
• Calculated formula: C24 H48 O38 Th6
• SMILES: C1(=[O][Th]234567([OH2])[O]8[Th]9%10%11%12%13([OH2])([O]4[Th]4%14%15%16([OH2])([O]%17[Th]%18%19%20([O]9[Th]9%218([OH2])([O]3[Th]%17([OH2])([O]%18%21)([O]7%14)([O]=C(O6)C)(OC(C)=[O]%20)([O]=C(C)O9)OC(C)=[O]%15)([O]=C(C)O%12)(OC(=[O]%19)C)[O]=C(C)O5)([OH2])([O]%134)(OC(C)=[O]%16)OC(=[O]%10)C)([O]=C(O%11)C)O1)OC(=[O]2)C)C
• Title of publication: Thorium(IV) Molecular Clusters with a Hexanuclear Th Core
• Authors of publication: Karah E. Knope; Richard E. Wilson; Monica Vasiliu; David A. Dixon; L. Soderholm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9696 - 9704
• a: 16.7506 ± 0.0019 Å
• b: 16.7506 ± 0.0019 Å
• c: 19.078 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4635.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No