Information card for entry 4123433

Structure parameters

• Formula: C28 H19 N O4 S2
• Calculated formula: C28 H19 N O4 S2
• SMILES: N(S(=O)(=O)c1ccccc1)(S(=O)(=O)c1ccccc1)c1ccc2c3ccccc3c3cccc1c23
• Title of publication: Catalytic C-h imidation of aromatic cores of functional molecules: ligand-accelerated cu catalysis and application to materials- and biology-oriented aromatics.
• Authors of publication: Kawakami, Takahiro; Murakami, Kei; Itami, Kenichiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2460 - 2463
• a: 15.8781 ± 0.0018 Å
• b: 8.5321 ± 0.0007 Å
• c: 18.168 ± 0.002 Å
• α: 90°
• β: 110.629 ± 0.005°
• γ: 90°
• Cell volume: 2303.5 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No