Information card for entry 4135497

Structure parameters

• Formula: C40 H51 Fe2 O P
• Calculated formula: C40 H51 Fe2 O P
• SMILES: [Fe]12345([P](c6c(O1)cccc6)(C1CCCCC1)C1CCCCC1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)=C=C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 10.3227 ± 0.0004 Å
• b: 12.8127 ± 0.0005 Å
• c: 13.4047 ± 0.0005 Å
• α: 99.047 ± 0.003°
• β: 101.93 ± 0.003°
• γ: 92.236 ± 0.003°
• Cell volume: 1708.36 ± 0.12 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No