Information card for entry 4026113

Structure parameters

• Formula: C18 H25 N O3 S Se
• Calculated formula: C18 H25 N O3 S Se
• SMILES: CC(C)(C)[Se]Cc1cc[n+](cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• 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: 6.5091 ± 0.0016 Å
• b: 33.521 ± 0.008 Å
• c: 8.747 ± 0.002 Å
• α: 90°
• β: 93.464 ± 0.004°
• γ: 90°
• Cell volume: 1905 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No