Information card for entry 4086382

Structure parameters

• Formula: C48 H62 Th
• Calculated formula: C48 H62 Th
• SMILES: [c]1([c]2([c]3([c]4([c]51C)C)C)C)(C)[Th]234516789([c]2([c]6([c]7([c]8([c]92C)C)C)C)C)C(=C(C(=C1C1CCCCC1)c1ccccc1)C1CCCCC1)c1ccccc1
• 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: 10.248 ± 0.005 Å
• b: 10.462 ± 0.006 Å
• c: 18.835 ± 0.01 Å
• α: 83.385 ± 0.009°
• β: 86.609 ± 0.009°
• γ: 76.635 ± 0.008°
• Cell volume: 1950.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No