Information card for entry 4135494

Structure parameters

• Formula: C37 H48 Fe N O P Sn
• Calculated formula: C37 H48 Fe N O P Sn
• SMILES: [Fe]12345([P](c6ccccc6)(c6c(N[Sn]5(CCCC)CCCC)cccc6)c5ccccc5)([c]5([c]4([c]3([c]1([c]25C)C)C)C)C)C#[O]
• 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: 11.1311 ± 0.0005 Å
• b: 12.5609 ± 0.0006 Å
• c: 14.3749 ± 0.0005 Å
• α: 68.552 ± 0.004°
• β: 73.77 ± 0.004°
• γ: 72.278 ± 0.004°
• Cell volume: 1749.54 ± 0.14 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No