Information card for entry 4135496

Structure parameters

• Formula: C36 H47 Fe O P
• Calculated formula: C36 H47 Fe O P
• SMILES: [Fe]12345([P](c6c(O1)cccc6)(C1CCCCC1)C1CCCCC1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)=C=Cc1ccccc1
• Title of publication: Iron-Catalyzed Regiodivergent Hydrostannation of Alkynes: Intermediacy of Fe(IV)–H versus Fe(II)–Vinylidene
• Authors of publication: Liu, Jianguo; Song, Heng; Wang, Tianlin; Jia, Jiong; Tong, Qing-Xiao; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 10.5741 ± 0.0002 Å
• b: 17.7274 ± 0.0003 Å
• c: 33.2179 ± 0.0005 Å
• α: 90°
• β: 92.91 ± 0.002°
• γ: 90°
• Cell volume: 6218.71 ± 0.18 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 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: 0.0917
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No