Information card for entry 4126982

Structure parameters

• Formula: C15 H22 F3 N2 O3 P S
• Calculated formula: C15 H22 F3 N2 O3 P S
• SMILES: C(C)(C)(C)N1c2ccccc2[N+](=P1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Metal-Free Regio- and Chemoselective Hydroboration of Pyridines Catalyzed by 1,3,2-Diazaphosphenium Triflate
• Authors of publication: Rao, Bin; Chong, Che Chang; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 14.3752 ± 0.0009 Å
• b: 8.7993 ± 0.0006 Å
• c: 15.8616 ± 0.0012 Å
• α: 90°
• β: 111.282 ± 0.002°
• γ: 90°
• Cell volume: 1869.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No