Information card for entry 4073839

Structure parameters

• Formula: C51 H45 Li N O P3 S2
• Calculated formula: C51 H45 Li N O P3 S2
• Title of publication: Anions of Tridentate SPS Ligands: Syntheses, X-ray Structures and DFT Calculations
• Authors of publication: Doux, Marjolaine; Thuéry, Pierre; Blug, Matthias; Ricard, Louis; Le Floch, Pascal; Arliguie, Thérèse; Mézailles, Nicolas
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5643
• a: 13.737 ± 0.001 Å
• b: 12.366 ± 0.001 Å
• c: 26.453 ± 0.001 Å
• α: 90°
• β: 104.747 ± 0.001°
• γ: 90°
• Cell volume: 4345.6 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.065
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No