Information card for entry 4026118

Structure parameters

• Formula: C19 H16 N4 O7 Se
• Calculated formula: C19 H16 N4 O7 Se
• SMILES: c1(cccc[nH+]1)C[Se]Cc1ccccc1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=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: 11.6919 ± 0.0002 Å
• b: 8.2865 ± 0.0002 Å
• c: 20.4393 ± 0.0004 Å
• α: 90°
• β: 97.802 ± 0.002°
• γ: 90°
• Cell volume: 1961.93 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No