Information card for entry 4026115

Structure parameters

• Formula: C18 H25 N O3 S Se
• Calculated formula: C18 H25 N O3 S Se
• SMILES: C[n+]1c(cccc1)C[Se]C(C)(C)C.c1cc(ccc1C)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: 17.416 ± 0.0003 Å
• b: 9.5355 ± 0.0002 Å
• c: 11.4018 ± 0.0002 Å
• α: 90°
• β: 90.467 ± 0.002°
• γ: 90°
• Cell volume: 1893.44 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No