Information card for entry 4516254

Structure parameters

• Common name: Ox_5k
• Formula: C47 H63 Br N O4 P Pd
• Calculated formula: C47 H63 Br N O4 P Pd
• SMILES: [Pd]1(Br)([P]2(c3c(OC)ccc(OC)c3[c]31c(cc(C(C)C)cc3C(C)C)C(C)C)C1(CCCCC1)CC1(OCCO1)CC12CCCCC1)c1ccc(C#N)cc1
• 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: 13.126 ± 0.009 Å
• b: 11.472 ± 0.008 Å
• c: 28.93 ± 0.02 Å
• α: 90°
• β: 91.981 ± 0.01°
• γ: 90°
• Cell volume: 4354 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No