Information card for entry 4127208

Structure parameters

• Formula: C14 H11 Cl F3 N O3 S
• Calculated formula: C16 H12.5714 Cl1.14286 F3.42857 N1.14286 O3.42857 S1.14286
• SMILES: Cl/C=C\[n+]1ccc(c2ccccc2)cc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: N-Alkynylpyridinium Salts: Highly Electrophilic Alkyne-Pyridine Conjugates as Precursors of Cationic Nitrogen-Embedded Polycyclic Aromatic Hydrocarbons.
• Authors of publication: Toriumi, Naoyuki; Asano, Norihito; Miyamoto, Kazunori; Muranaka, Atsuya; Uchiyama, Masanobu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 9.498 ± 0.0004 Å
• b: 10.251 ± 0.0004 Å
• c: 31.4125 ± 0.0012 Å
• α: 97.819 ± 0.003°
• β: 90.664 ± 0.003°
• γ: 90.093 ± 0.003°
• Cell volume: 3029.8 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.3057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.499
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No