Information card for entry 7020728

Structure parameters

• Formula: C22 H36 F2 Fe N P3
• Calculated formula: C22 H36 F2 Fe N P3
• SMILES: c1(c(cccc1F)F)C1c2ccccc2[FeH]([NH]=1)([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: 9.3 ± 0.007 Å
• b: 11.375 ± 0.009 Å
• c: 13.62 ± 0.01 Å
• α: 66.927 ± 0.011°
• β: 79.162 ± 0.013°
• γ: 74.851 ± 0.013°
• Cell volume: 1273.5 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No