Information card for entry 4517613

Structure parameters

• Formula: C40.9 H35.8 Cl1.8 F3 O3 P S
• Calculated formula: C40.9 H35.8 Cl1.8 F3 O3 P S
• Title of publication: Expanding Ligand Space: Preparation, Characterization, and Synthetic Applications of Air-Stable, Odorless Di-tert-alkylphosphine Surrogates
• Authors of publication: Barber, Thomas; Argent, Stephen P.; Ball, Liam T.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 5454 - 5461
• a: 11.5515 ± 0.0002 Å
• b: 18.5889 ± 0.0002 Å
• c: 17.7571 ± 0.0002 Å
• α: 90°
• β: 99.907 ± 0.001°
• γ: 90°
• Cell volume: 3756.12 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No