Information card for entry 4134313

Structure parameters

• Common name: RM681
• Formula: C18 H14 I N O3
• Calculated formula: C18 H14 I N O3
• SMILES: c1(ccccc1)[I+]c1ccccc1.c1(ccc(cc1)N(=O)=O)[O-]
• Title of publication: Lewis Acidity Scale of Diaryliodonium Ions toward Oxygen, Nitrogen, and Halogen Lewis Bases.
• Authors of publication: Mayer, Robert J.; Ofial, Armin R.; Mayr, Herbert; Legault, Claude Y.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 11
• Pages of publication: 5221 - 5233
• a: 12.5544 ± 0.001 Å
• b: 15.5553 ± 0.0011 Å
• c: 8.5423 ± 0.0006 Å
• α: 90°
• β: 102.753 ± 0.008°
• γ: 90°
• Cell volume: 1627.1 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No