Information card for entry 4126795

Structure parameters

• Formula: C34 H36 Fe N P S
• Calculated formula: C34 H36 Fe N P S
• SMILES: [Fe]12345([P](c6ccccc6)(c6ccccc6S1)c1ccccc1)([n]1cc(ccc1)C)[c]1([c]2([c]4([c]3([c]51C)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: 18.5491 ± 0.0004 Å
• b: 9.8654 ± 0.0003 Å
• c: 15.8227 ± 0.0003 Å
• α: 90°
• β: 91.771 ± 0.002°
• γ: 90°
• Cell volume: 2894.08 ± 0.12 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No