Information card for entry 4516257

Structure parameters

• Common name: Cpx_5j
• Formula: C51 H75 F3 N O6 P Pd S
• Calculated formula: C51 H75 F3 N O6 P Pd S
• SMILES: [Pd]1([P]2(c3c(OC)cccc3[c]31c(cc(cc3C(C)C)C(C)C)C(C)C)C1(CCCCC1)CC1(OCCO1)CC12CCCCC1)([NH2]CCCC)c1ccc(C)cc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 15.0843 ± 0.0004 Å
• b: 17.9837 ± 0.0005 Å
• c: 19.7605 ± 0.0005 Å
• α: 90°
• β: 108.121 ± 0.001°
• γ: 90°
• Cell volume: 5094.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No