Information card for entry 1571409

Structure parameters

• Formula: C40 H31 P S
• Calculated formula: C40 H31 P S
• SMILES: P(c1ccccc1)(c1c(c2c(Sc3ccc(cc3)C)ccc3c2cccc3)c2c(cc1)cccc2)c1c(cccc1)C
• Title of publication: Palladium-catalyzed regio- and stereo-selective phosphination of cyclic biarylsulfonium salts to access atropoisomeric phosphines.
• Authors of publication: Sun, Jinghui; Yan, Yifei; Chen, Xuanxuan; Huang, Zhiwei; Huang, Yinhua
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 6943 - 6948
• a: 8.1621 ± 0.0003 Å
• b: 11.298 ± 0.0004 Å
• c: 16.5498 ± 0.0006 Å
• α: 90°
• β: 94.61 ± 0.002°
• γ: 90°
• Cell volume: 1521.21 ± 0.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No