Information card for entry 7116007

Structure parameters

• Formula: C25 H18 F3 O3 P S
• Calculated formula: C25 H18 F3 O3 P S
• SMILES: S(=O)(=O)(c1c(cccc1[O-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
• Title of publication: An efficient generation method and remarkable reactivities of 3-triflyloxybenzyne
• Authors of publication: Suguru Yoshida; Keisuke Uchida; Kazunobu Igawa; Katsuhiko Tomooka; Takamitsu Hosoya
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15059
• a: 9.5279 ± 0.0012 Å
• b: 17.804 ± 0.003 Å
• c: 13.7942 ± 0.0018 Å
• α: 90°
• β: 104.385 ± 0.009°
• γ: 90°
• Cell volume: 2266.6 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No