Information card for entry 4326414

Structure parameters

• Formula: C12 H28 O38 Th6
• Calculated formula: C12 H12 O38 Th6
• SMILES: C1=[O][Th]234567([O]8[Th]9%10%11%12%13(O1)([O]=CO[Th]1%14%15%16([O]%12[Th]%12%17%18%19([O]9[Th]89%20([O]=CO3)(OC=[O]%13)([O]6[Th]([O]1%12)(OC=[O]%17)([O]=CO9)(=O)(OC=[O]7)([O]=CO%15)([O]5%14)[O]%18%20)(=O)[O]=CO%19)(=O)([O]=CO%11)OC=[O]%16)([O]4%10)(=O)[O]=CO2)=O)=O
• 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: 15.649 ± 0.002 Å
• b: 18.162 ± 0.003 Å
• c: 14.358 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4080.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No