Information card for entry 4071737

Structure parameters

• Formula: C54 H54 B O P3 S2 U
• Calculated formula: C54 H54 B O P3 S2 U
• SMILES: [U]123456789%10(SP(=C%11[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C%11c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([H][BH2][H]%10)[CH]1=[CH]3[CH]4=[CH]5[CH]6=[CH]7[CH]8=[CH]91.O1CCCC1
• 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: 13.33 ± 0.0015 Å
• b: 16.0507 ± 0.001 Å
• c: 22.223 ± 0.002 Å
• α: 90°
• β: 97.554 ± 0.004°
• γ: 90°
• Cell volume: 4713.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No