Information card for entry 4107181

Structure parameters

• Formula: C21 H15 N O2 S
• Calculated formula: C21 H15 N O2 S
• SMILES: S(=O)(=O)(c1cc(c2ncccc2)ccc1)c1cc2ccccc2cc1
• Title of publication: Ruthenium-Catalyzed Meta Sulfonation of 2-Phenylpyridines
• Authors of publication: Ourida Saidi; Jameel Marafie; Araminta E. W. Ledger; Po Man Liu; Mary F. Mahon; Gabriele Kociok-Köhn; Michael K. Whittlesey; Christopher G. Frost
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19298 - 19301
• a: 8.297 ± 0.0012 Å
• b: 17.003 ± 0.0019 Å
• c: 12.099 ± 0.0016 Å
• α: 90°
• β: 100.028 ± 0.009°
• γ: 90°
• Cell volume: 1680.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1046
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No