Information card for entry 1546605

Structure parameters

• Formula: C18 H8 F7 N O3 S
• Calculated formula: C18 H8 F7 N O3 S
• SMILES: c12c(c(c(c(c1c1ccccc1c1cccc[n+]21)F)F)F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Synthesis of Ring-Fused Pyridinium Salts by Intramolecular Nucleophilic Aromatic Substitution Reaction and Their Optoelectronic Properties.
• Authors of publication: Asanuma, Yuki; Eguchi, Hiroshi; Nishiyama, Hiroki; Tomita, Ikuyoshi; Inagi, Shinsuke
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 8.6658 ± 0.0004 Å
• b: 9.3186 ± 0.0006 Å
• c: 10.85 ± 0.0006 Å
• α: 86.299 ± 0.006°
• β: 89.117 ± 0.006°
• γ: 72.381 ± 0.005°
• Cell volume: 833.32 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No