Information card for entry 4080269

Structure parameters

• Formula: C62 H88 N4 O2 Th
• Calculated formula: C62 H88 N4 O2 Th
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)N1[Th]34([N](=C(C=C1C)C)c1c(cccc1C(C)C)C(C)C)(O2)[N](c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O4)=C(C=C(N3c1c(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: 21.2874 ± 0.0009 Å
• b: 10.7327 ± 0.0003 Å
• c: 26.059 ± 0.0011 Å
• α: 90°
• β: 102.213 ± 0.002°
• γ: 90°
• Cell volume: 5819 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No