Information card for entry 4080264

Structure parameters

• Formula: C74 H112 Cl5 Li N4 O7 Th2
• Calculated formula: C74 H112 Cl5 Li N4 O7 Th2
• SMILES: [Th]1234([Cl][Th]56(Cl)(Cl)([O]2c2c(N4C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)cc(cc2)C(C)(C)C)[O]3c1c(N5C(=CC(=[N]6c2c(cccc2C(C)C)C(C)C)C)C)cc(cc1)C(C)(C)C)(Cl)Cl.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Synthesis ofN-Aryloxy-β-diketiminate Ligands and Coordination to Zirconium, Ytterbium, Thorium, and Uranium
• Authors of publication: Dulong, Florian; Thuéry, Pierre; Ephritikhine, Michel; Cantat, Thibault
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1328
• a: 15.8182 ± 0.0005 Å
• b: 19.2508 ± 0.0005 Å
• c: 19.7418 ± 0.0006 Å
• α: 111.657 ± 0.0012°
• β: 107.715 ± 0.0014°
• γ: 101.935 ± 0.002°
• Cell volume: 4964.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No