Information card for entry 1515580

Structure parameters

• Formula: C50 H42 Cl4 Fe2 N10 O21
• Calculated formula: C50 H34 Cl4 Fe2 N10 O21
• SMILES: [OH2][Fe]1234(O[Fe]5678([OH2])[n]9ccccc9c9[n]7c(c7[n]8c(c8[n]6c(c6[n]5cccc6)ccc8)ccc7)ccc9)[n]5ccccc5c5[n]3c(c3[n]4c(c4[n]2c(c2[n]1cccc2)ccc4)ccc3)ccc5.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 19.005 ± 0.004 Å
• b: 14.428 ± 0.003 Å
• c: 20.463 ± 0.004 Å
• α: 90°
• β: 101.45 ± 0.02°
• γ: 90°
• Cell volume: 5499 ± 2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• 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: 0.1054
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No