Information card for entry 7032008

Structure parameters

• Formula: C22 H22 Cl2 F6 Fe N6 P
• Calculated formula: C22 H22 Cl2 F6 Fe N6 P
• SMILES: [Fe]123(Cl)(Cl)[n]4c(C[N]2(Cc2[n]3nn(Cc3ccccc3)c2)Cc2[n]1cccc2)cccc4.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iron(iii) complexes of multidentate pyridinyl ligands: synthesis, characterization and catalysis of the direct hydroxylation of benzene.
• Authors of publication: Xu, Beibei; Zhong, Wei; Wei, Zhenhong; Wang, Hailong; Liu, Jian; Wu, Li; Feng, Yonggang; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15337 - 15345
• a: 8.948 ± 0.0008 Å
• b: 8.8509 ± 0.0008 Å
• c: 32.824 ± 0.003 Å
• α: 90°
• β: 96.049 ± 0.001°
• γ: 90°
• Cell volume: 2585.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No