Information card for entry 1518168

Structure parameters

• Formula: C53 H103 K O8 Si6 Th
• Calculated formula: C53 H103 K O8 Si6 Th
• SMILES: [Th]123456789%10%11%12([c]%13([Si](C)(C)C)[cH]1[c]6([Si](C)(C)C)[cH]7[cH]%10%13)([c]1([Si](C)(C)C)[cH]2[c]8([Si](C)(C)C)[cH]9[cH]31)[cH]1[c]%11([Si](C)(C)C)[cH]%12[cH]5[c]41[Si](C)(C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis, structure, and reactivity of crystalline molecular complexes of the {[C5H3(SiMe3)2]3Th}1−anion containing thorium in the formal +2 oxidation state
• Authors of publication: Langeslay, Ryan R.; Fieser, Megan E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 517
• a: 17.1884 ± 0.0016 Å
• b: 18.0161 ± 0.0016 Å
• c: 22.654 ± 0.002 Å
• α: 90°
• β: 99.6558 ± 0.0011°
• γ: 90°
• Cell volume: 6915.8 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No