Information card for entry 1518169

Structure parameters

• Formula: C33 H63 Si6 Th
• Calculated formula: C33 H63 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
• 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: 17.547 ± 0.001 Å
• b: 13.6955 ± 0.0008 Å
• c: 19.1293 ± 0.0011 Å
• α: 90°
• β: 112.595 ± 0.0007°
• γ: 90°
• Cell volume: 4244.2 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No