Information card for entry 4080270

Structure parameters

• Formula: C89 H126 Cl Li3 N6 O5 Th
• Calculated formula: C89 H126 Cl Li3 N6 O5 Th
• SMILES: [Th]123456[Cl][Li]7([O]8CCCC8)[N]6(c6cc(ccc6[O]63[Li]3([O]1c1c([N]4=C(C=C(N5c4c(cccc4C(C)C)C(C)C)C)C)cc(cc1)C(C)(C)C)[N]1([Li]6([O]2c2ccc(cc12)C(C)(C)C)[O](CC)CC)C(=CC(=[N]3c1c(cccc1C(C)C)C(C)C)C)C)C(C)(C)C)C(=CC(=[N]7c1c(cccc1C(C)C)C(C)C)C)C
• 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: 13.1462 ± 0.0006 Å
• b: 16.4882 ± 0.0006 Å
• c: 23.2295 ± 0.0011 Å
• α: 97.148 ± 0.002°
• β: 104.141 ± 0.002°
• γ: 113.277 ± 0.002°
• Cell volume: 4345 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No