Information card for entry 4026112

Structure parameters

• Formula: C15 H16 F3 N O3 S Se
• Calculated formula: C15 H16 F3 N O3 S Se
• SMILES: C[n+]1ccc(cc1)C[Se]Cc1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 14.803 ± 0.0005 Å
• b: 8.9842 ± 0.0003 Å
• c: 13.004 ± 0.0004 Å
• α: 90°
• β: 99.476 ± 0.003°
• γ: 90°
• Cell volume: 1705.84 ± 0.1 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: 0.0481
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No