Information card for entry 4333074

Structure parameters

• Formula: C56 H70 B2 Nd O3.5 P3 S2
• Calculated formula: C56 H70 B2 Nd O3.5 P3 S2
• SMILES: [Nd]1234([P]5(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C(C5=P(S2)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C)([O]1CCCC1)([O]1CCCC1)([H][BH2][H]3)[H][BH2][H]4.O1CCCC1.O1CCCC1
• Title of publication: Lanthanide and Uranium Complexes with an SPS-Based Pincer Ligand
• Authors of publication: Arliguie, Thérèse; Doux, Marjolaine; Mézailles, Nicolas; Thuéry, Pierre; Le Floch, Pascal; Ephritikhine, Michel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9907 - 9913
• a: 10.3078 ± 0.0006 Å
• b: 22.7922 ± 0.0017 Å
• c: 23.8918 ± 0.0015 Å
• α: 95.051 ± 0.004°
• β: 91.311 ± 0.004°
• γ: 99.068 ± 0.004°
• Cell volume: 5517.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No