Information card for entry 7020726

Structure parameters

• Formula: C27 H44 F2 Fe N P3 Si
• Calculated formula: C27 H44 F2 Fe N P3 Si
• SMILES: c1(c(cccc1F)F)C(c1ccccc1)=N[Fe](C#C[Si](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Selective activation of C‒F and C‒H bonds with iron complexes, the relevant mechanism study by DFT calculations and study on the chemical properties of hydrido iron complex
• Authors of publication: Xu, Xiaofeng; Jia, Jiong; Sun, Hongjian; Liu, Yuxia; Xu, Wengang; Shi, Yujie; Zhang, Dongju; Li, Xiaoyan
• Journal of publication: Dalton Transactions
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3417
• a: 9.661 ± 0.002 Å
• b: 21.657 ± 0.005 Å
• c: 15.892 ± 0.004 Å
• α: 90°
• β: 102.072 ± 0.004°
• γ: 90°
• Cell volume: 3251.5 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0829
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No