Information card for entry 4080259

Structure parameters

• Formula: C27 H36 B F N2 O
• Calculated formula: C27 H36 B F N2 O
• SMILES: O1[B]2([N](c3c1ccc(c3)C(C)(C)C)=C(C=C(N2c1c(cccc1C(C)C)C(C)C)C)C)F
• 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: 18.9985 ± 0.0015 Å
• b: 6.8889 ± 0.0003 Å
• c: 21.2758 ± 0.0016 Å
• α: 90°
• β: 115.889 ± 0.003°
• γ: 90°
• Cell volume: 2505.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No