Information card for entry 4086385

Structure parameters

• Formula: C28 H49 Cl Si2 Th
• Calculated formula: C28 H49 Cl Si2 Th
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Th]167892345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)(C(=C9[Si](C)(C)C)[Si](C)(C)C)Cl)C)C)C)C
• Title of publication: Steric and Electronic Influences of Internal Alkynes on the Formation of Thorium Metallacycles: A Combined Experimental and Computational Study
• Authors of publication: Fang, Bo; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 11.81 ± 0.003 Å
• b: 17.059 ± 0.005 Å
• c: 15.359 ± 0.004 Å
• α: 90°
• β: 94.071 ± 0.006°
• γ: 90°
• Cell volume: 3086.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0913
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No