Information card for entry 1562427

Structure parameters

• Formula: C51 H99 Cs N2 O6 Si6 Th
• Calculated formula: C51 H99 Cs N2 O6 Si6 Th
• SMILES: [Th]123456789%10%11%12([c]%13([Si](C)(C)C)[cH]1[c]2([Si](C)(C)C)[cH]3[cH]4%13)([c]1([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[cH]7[cH]81)[c]1([Si](C)(C)C)[cH]9[c]%10([Si](C)(C)C)[cH]%11[cH]%121.[Cs]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• Title of publication: Electrochemical Studies of Tris(cyclopentadienyl) Thorium and Uranium Complexes in the +2, +3, and +4 Oxidation States
• Authors of publication: Wedal, Justin C.; Barlow, Jeffrey M.; Ziller, Joseph W.; Yang, Jenny Y.; Evans, William J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.1953 ± 0.0008 Å
• b: 12.7501 ± 0.0008 Å
• c: 22.2212 ± 0.0014 Å
• α: 100.671 ± 0.001°
• β: 104.376 ± 0.0009°
• γ: 95.7421 ± 0.001°
• Cell volume: 3250.2 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No