Information card for entry 4034868

Structure parameters

• Formula: C50 H44 F3 O3.5 P2 Pd S
• Calculated formula: C50 H44 F3 O3.5 P2 Pd S
• Title of publication: Palladium-Catalyzed Ligand-Controlled Regioselective Nucleophilic Aromatic Substitution of 1-(Chloromethyl)naphthalenes with Arylacetonitriles.
• Authors of publication: Zhang, Sheng; Yamamoto, Yoshinori; Bao, Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13981 - 13990
• a: 10.2343 ± 0.001 Å
• b: 22.018 ± 0.002 Å
• c: 19.33 ± 0.0019 Å
• α: 90°
• β: 91.074 ± 0.002°
• γ: 90°
• Cell volume: 4355 ± 0.7 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.1175
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No