Information card for entry 1566619

Structure parameters

• Formula: C42 H34 B F3 P2 Se
• Calculated formula: C42 H34 B F3 P2 Se
• SMILES: [Se]=P(c1c(cccc1)[B](F)(F)F)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Electrostatic vs. Inductive Effects in Phosphine Ligand Donor Properties and Reactivity
• Authors of publication: Kelty, Margaret L.; McNeece, Andrew J.; Kurutz, Josh W.; Filatov, Alexander S.; Anderson, John S.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.6724 ± 0.0005 Å
• b: 12.8821 ± 0.0006 Å
• c: 14.5407 ± 0.0007 Å
• α: 84.961 ± 0.001°
• β: 77.687 ± 0.002°
• γ: 74.085 ± 0.002°
• Cell volume: 1701.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No