Information card for entry 4516249

Structure parameters

• Common name: tBuBrettPhos
• Formula: C31 H49 O2 P
• Calculated formula: C31 H49 O2 P
• SMILES: P(c1c(OC)ccc(OC)c1c1c(C(C)C)cc(C(C)C)cc1C(C)C)(C(C)(C)C)C(C)(C)C
• 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: 18.317 ± 0.003 Å
• b: 13.782 ± 0.002 Å
• c: 22.811 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5758.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No