Information card for entry 7135010

Structure parameters

• Formula: C18 H15 Br I N O
• Calculated formula: C18 H15 Br I N O
• Title of publication: Pd-catalyzed electrophilic cross-coupling of pyridylphosphonium salts with arylthianthrenium salts to access C4-arylated pyridines.
• Authors of publication: Chen, Chen; Wang, Zi-Yi; Zhang, Xiao-Xu; Wang, Kui; Zhu, Bolin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 88
• Pages of publication: 17185 - 17188
• a: 6.3543 ± 0.0003 Å
• b: 8.4335 ± 0.0006 Å
• c: 16.8759 ± 0.0016 Å
• α: 98.77 ± 0.007°
• β: 99.305 ± 0.006°
• γ: 90.041 ± 0.005°
• Cell volume: 881.73 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No