Information card for entry 1515579

Structure parameters

• Formula: C77 H53.25 Cl4 Fe2 N17.5 O18
• Calculated formula: C77 H46 Cl4 Fe2 N17.5 O18
• SMILES: [Fe]12345[n]6ccccc6c6[n]1c(ccc6)c1[n]2c(ccc1)c1nc(ccc1)c1[n]2[Fe]678([n]9c(c2ccc1)cccc9c1[n]6cccc1)[n]1c(c2nc(c6[n]5c(c5[n]4c(c4[n]3cccc4)ccc5)ccc6)ccc2)cccc1c1[n]7c(ccc1)c1[n]8cccc1.N#CC.N#CC.N#CC.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Iron oligopyridine complexes as efficient catalysts for practical oxidation of arenes, alkanes, tertiary amines and N-acyl cyclic amines with Oxone
• Authors of publication: Liu, Peng; Liu, Yungen; Wong, Ella Lai-Ming; Xiang, Song; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2187
• a: 28.005 ± 0.006 Å
• b: 23.913 ± 0.005 Å
• c: 25.973 ± 0.005 Å
• α: 90°
• β: 115.78 ± 0.03°
• γ: 90°
• Cell volume: 15663 ± 7 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2768
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.29
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No