Information card for entry 1518167

Structure parameters

• Formula: C51 H99 K N2 O6 Si6 Th
• Calculated formula: C51 H99 K 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.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• 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: 12.1595 ± 0.0008 Å
• b: 12.7622 ± 0.0008 Å
• c: 22.2587 ± 0.0014 Å
• α: 100.93 ± 0.0008°
• β: 104.448 ± 0.0008°
• γ: 95.5814 ± 0.0008°
• Cell volume: 3246.1 ± 0.4 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No