Information card for entry 4118641

Structure parameters

• Formula: C22 H27 N O4 S2
• Calculated formula: C22 H27 N O4 S2
• 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: 12.4526 ± 0.0011 Å
• b: 10.6473 ± 0.001 Å
• c: 16.4273 ± 0.0014 Å
• α: 90°
• β: 101.465 ± 0.003°
• γ: 90°
• Cell volume: 2134.6 ± 0.3 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: 0.0624
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No