Information card for entry 4342035

Structure parameters

• Formula: C60 H84 N12 Na4 O75 Th6
• Calculated formula: C60 H84 N12 Na4 O75 Th6
• SMILES: [Th]12345678[O]9[Th]%10%11%12%13%14%15%16[O]1[Th]1%17%18%19%20%21%22[O]2CC[N]%20(CC(=O)O%19)CC[N]%21(CC(=O)O%17)CC(=[O][Th]2%17%19%20%21%23%24[O]%25[Th]%26%27%28%29%30([O]=C(O%13)C[N]%14(CC(=O)O%11)CC[N]%15(CC(=O)O%10)CC[O]%121)([O]2[Th]12%10%11%12([O]=C(O5)C[N]6(CC[N]7(CC(=O)O3)CC9)CC(=O)O4)([O]%26CC[N]%11(CC(=O)O%10)CC[N]%12(CC(=O)O1)CC(=[O]%16)O2)[O]%20CC[N]%24(CC[N]%23(CC(=O)O%19)CC(=[O]8)O%21)CC(=O)O%17)OC(=O)C[N]%30(CC[N]%29(CC(=[O]%22)O%28)CC(=O)O%27)CC%25)O%18.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Interplay of Condensation and Chelation in Binary and Ternary Th(IV) Systems.
• Authors of publication: Unruh, Daniel K.; de Groot, Joshua; Fairley, Melissa; Libo, Anna; Miller, Samuel; Forbes, Tori Z.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1395 - 1404
• a: 16.12 ± 0.003 Å
• b: 18.483 ± 0.004 Å
• c: 23.185 ± 0.005 Å
• α: 67.314 ± 0.006°
• β: 87.448 ± 0.006°
• γ: 65.143 ± 0.005°
• Cell volume: 5726 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No