Information card for entry 4125557

Structure parameters

• Formula: C55 H47 F4 Fe N2 O P
• Calculated formula: C55 H47 F4 Fe N2 O P
• SMILES: [Fe]12(C(c3ccc(cc3)C)(c3ccc(cc3)C)[P+](c3c(N1c1c(F)cccc1F)cccc3)(c1ccccc1)c1ccccc1N2c1c(F)cccc1F)[O]1CCCC1.c1ccccc1
• Title of publication: An Iron(II) Ylide Complex as A Masked Open-Shell Iron Alkylidene Species in Its Alkylidene-Transfer Reactions with Alkenes.
• Authors of publication: Liu, Jian; Hu, Lianrui; Wang, Lei; Chen, Hui; Deng, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.3415 ± 0.0011 Å
• b: 21.375 ± 0.003 Å
• c: 21.794 ± 0.003 Å
• α: 90°
• β: 90.733 ± 0.002°
• γ: 90°
• Cell volume: 4351.4 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No