Information card for entry 4073838

Structure parameters

• Formula: C62 H77 B K O8 P3 S2
• Calculated formula: C62 H69 B K O8 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: 9.3537 ± 0.0002 Å
• b: 20.6676 ± 0.0006 Å
• c: 15.8981 ± 0.0007 Å
• α: 90°
• β: 93.302 ± 0.001°
• γ: 90°
• Cell volume: 3068.29 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No