Information card for entry 7118178

Structure parameters

• Chemical name: [Li(DME)3]2[Th(C6H5)6]
• Formula: C60 H90 Li2 O12 Th
• Calculated formula: C60 H90 Li2 O12 Th
• SMILES: c1(ccccc1)[Th](c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Synthesis, structure and bonding of hexaphenyl thorium(iv): observation of a non-octahedral structure.
• Authors of publication: Pedrick, Elizabeth A.; Hrobárik, Peter; Seaman, Lani A.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 689 - 692
• a: 14.8737 ± 0.0004 Å
• b: 14.8737 ± 0.0004 Å
• c: 24.3175 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4658.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No