Information card for entry 4126793

Structure parameters

• Formula: C37 H36 Fe N P S
• Calculated formula: C37 H36 Fe N P S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]12345([n]2cc3ccccc3cc2)[P](c2c(cccc2)S1)(c1ccccc1)c1ccccc1)C)C)C)C
• Title of publication: Iron-Catalyzed 1,2-Selective Hydroboration of N-Heteroarenes.
• Authors of publication: Zhang, Fanjun; Song, Heng; Zhuang, Xuewen; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 20.803 ± 0.004 Å
• b: 9.7913 ± 0.0011 Å
• c: 15.7087 ± 0.0017 Å
• α: 90°
• β: 106.209 ± 0.016°
• γ: 90°
• Cell volume: 3072.5 ± 0.8 ų
• Cell temperature: 192.99 ± 0.1 K
• Ambient diffraction temperature: 192.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1142
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No