Information card for entry 4516247

Structure parameters

• Formula: C39 H57 O3 P
• Calculated formula: C39 H57 O3 P
• SMILES: P1(c2c(OC)cccc2c2c(C(C)C)cc(C(C)C)cc2C(C)C)C2(CCCCC2)CC2(OCCO2)CC21CCCCC2
• Title of publication: Pd-Catalyzed Cross-Coupling Reactions Promoted by Biaryl Phosphorinane Ligands
• Authors of publication: Laffoon, Summer D.; Chan, Vincent S.; Fickes, Michael G.; Kotecki, Brian; Ickes, Andrew R.; Henle, Jeremy; Napolitano, José G.; Franczyk, Thaddeus S.; Dunn, Travis B.; Barnes, David M.; Haight, Anthony R.; Henry, Rodger F.; Shekhar, Shashank
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11691
• a: 28.119 ± 0.007 Å
• b: 13.086 ± 0.003 Å
• c: 9.328 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3432.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No