Information card for entry 7227318

Structure parameters

• Formula: C15 H10 F3 N O2 S
• Calculated formula: C15 H10 F3 N O2 S
• SMILES: S(=O)(=O)(c1ccccc1Cc1ccc(cc1)C#N)C(F)(F)F
• Title of publication: Synthesis of aryl triflones by insertion of arynes into C–SO2CF3 bonds
• Authors of publication: Zhao, Xian; Huang, Yangen; Qing, Feng-Ling; Xu, Xiu-Hua
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 47
• a: 6.4544 ± 0.0017 Å
• b: 14.483 ± 0.004 Å
• c: 15.512 ± 0.004 Å
• α: 90°
• β: 96.399 ± 0.005°
• γ: 90°
• Cell volume: 1441 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No