Information card for entry 4517166

Structure parameters

• Formula: C49 H50 Fe O P2 S2
• Calculated formula: C49 H50 Fe O P2 S2
• Title of publication: Iron-Catalyzed Reductive Coupling of Nitroarenes with Olefins: Intermediate of Iron‒Nitroso Complex
• Authors of publication: Song, Heng; Yang, Zhuoyi; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 276
• a: 15.0306 ± 0.0007 Å
• b: 14.4302 ± 0.0006 Å
• c: 20.0912 ± 0.0009 Å
• α: 90°
• β: 106.058 ± 0.005°
• γ: 90°
• Cell volume: 4187.6 ± 0.3 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: 0.0873
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No