Information card for entry 4086384

Structure parameters

• Formula: C49 H78 Cl Li O6 Si Th
• Calculated formula: C49 H78 Cl Li O6 Si Th
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Th]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)(C(=C9[Si](C)(C)C)c1ccccc1)Cl)C)C)C)C.c1ccccc1.C[O]1CC[O]2CC[O](C)[Li]3412[O](C)CC[O]3CC[O]4C
• 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: 10.681 ± 0.005 Å
• b: 18.577 ± 0.008 Å
• c: 26.315 ± 0.012 Å
• α: 90°
• β: 92.837 ± 0.009°
• γ: 90°
• Cell volume: 5215 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No