Information card for entry 4118640

Structure parameters

• Formula: C26 H25 Fe N O4 S2
• Calculated formula: C26 H25 Fe N O4 S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C)N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 8.9133 ± 0.0004 Å
• b: 9.5719 ± 0.0004 Å
• c: 13.8983 ± 0.0006 Å
• α: 90.866 ± 0.001°
• β: 91.161 ± 0.001°
• γ: 91.925 ± 0.001°
• Cell volume: 1184.7 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No