Information card for entry 4118638

Structure parameters

• Formula: C29 H24 N2 O5 S2
• Calculated formula: C29 H24 N2 O5 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)C=C1c2ccccc2N=C(O1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Metal-Free Iodine(III)-Promoted Direct Intermolecular C-H Amination Reactions of Acetylenes
• Authors of publication: José A. Souto; Peter Becker; Álvaro Iglesias; Kilian Muñiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15505 - 15511
• a: 10.984 ± 0.004 Å
• b: 15.221 ± 0.004 Å
• c: 15.456 ± 0.005 Å
• α: 90°
• β: 91.546 ± 0.014°
• γ: 90°
• Cell volume: 2583.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No