Information card for entry 4071740

Structure parameters

• Formula: C42 H42 O2 P2 S4 U2
• Calculated formula: C42 H42 O2 P2 S4 U2
• SMILES: P1(c2ccccc2)(c2ccccc2)=[S][U]23456789(S1)([CH]1=[CH]4[CH]5=[CH]6[CH]3=[CH]7[CH]8=[CH]19)[O]([U]13456789([O]2C)([CH]2=[CH]4[CH]5=[CH]6[CH]3=[CH]7[CH]8=[CH]29)[S]=P(c2ccccc2)(c2ccccc2)S1)C
• 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: 12.8051 ± 0.001 Å
• b: 9.1321 ± 0.0007 Å
• c: 17.4375 ± 0.0016 Å
• α: 90°
• β: 96.989 ± 0.006°
• γ: 90°
• Cell volume: 2023.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No