Information card for entry 4071738

Structure parameters

• Formula: C84 H90 B N3 O2 P4 S2 U
• Calculated formula: C84 H90 B N3 O2 P4 S2 U
• SMILES: [U]123456789(SP(=C%10[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C%10c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([O]=P(N(C)C)(N(C)C)N(C)C)[CH]1=[CH]3[CH]4=[CH]5[CH]6=[CH]7[CH]8=[CH]91.O(CC)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Organouranium Complexes with Phosphinine-Based SPS Pincer Ligands. Variations with the Substituent at the Phosphorus Atom
• Authors of publication: Arliguie, Thérèse; Blug, Matthias; Le Floch, Pascal; Mézailles, Nicolas; Thuéry, Pierre; Ephritikhine, Michel
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4158
• a: 12.9649 ± 0.0003 Å
• b: 15.8235 ± 0.0004 Å
• c: 19.9331 ± 0.0004 Å
• α: 94.93 ± 0.002°
• β: 104.712 ± 0.003°
• γ: 93.076 ± 0.002°
• Cell volume: 3928.47 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No