Information card for entry 7118479

Structure parameters

• Chemical name: [Li(12-crown-4)(THF)]2[Th(C6H5)6]
• Formula: C60 H78 Li2 O10 Th
• Calculated formula: C60 H78 Li2 O10 Th
• SMILES: [Th](c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[O]1(CCCC1)[Li]123[O]4CC[O]1CC[O]3CC[O]2CC4.[O]12CC[O]3[Li]42([O](CC3)CC[O]4CC1)[O]1CCCC1
• Title of publication: Synthesis, structure and bonding of hexaphenyl thorium(IV): observation of a non-octahedral structure
• Authors of publication: Elizabeth A. Pedrick; Peter Hrobarik; Lani A. Seaman; Guang Wu; Trevor W. Hayton
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 689
• a: 16.5641 ± 0.001 Å
• b: 16.7043 ± 0.001 Å
• c: 21.3854 ± 0.0012 Å
• α: 90°
• β: 108.682 ± 0.001°
• γ: 90°
• Cell volume: 5605.4 ± 0.6 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: 0.0427
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No