Information card for entry 4026114

Structure parameters

• Formula: C14 H14 F3 N O3 S Se
• Calculated formula: C14 H14 F3 N O3 S Se
• SMILES: S(=O)(=O)([O-])C(F)(F)F.c1cccc(C[Se]c2ccccc2)[n+]1C
• Title of publication: Orbital Interactions in Selenomethyl-Substituted Pyridinium Ions and Carbenium Ions with Higher Electron Demand
• Authors of publication: S. Fern Lim; Benjamin L. Harris; Paul Blanc; Jonathan M. White
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1673 - 1682
• a: 10.369 ± 0.003 Å
• b: 11.734 ± 0.003 Å
• c: 13.532 ± 0.004 Å
• α: 90°
• β: 105.156 ± 0.004°
• γ: 90°
• Cell volume: 1589.2 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No