Information card for entry 7020725

Structure parameters

• Formula: C20 H42 Fe O3 P4
• Calculated formula: C20 H42 Fe O3 P4
• SMILES: [Fe]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Oc2c(OC)cccc2C1=O
• 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: 10.094 ± 0.003 Å
• b: 18.751 ± 0.006 Å
• c: 14.086 ± 0.005 Å
• α: 90°
• β: 100.51 ± 0.006°
• γ: 90°
• Cell volume: 2621.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No