Information card for entry 7001293

Structure parameters

• Formula: C46 H52 Cl2 Fe2 N6 O13
• Calculated formula: C46 H52 Cl2 Fe2 N6 O13
• SMILES: [O-]Cl(=O)(=O)=O.[Fe]1234(O[Fe]56([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)[n]1ccccc1C[N]5(CC(C)C)Cc1[n]6cccc1)[N](Cc1[n]3cccc1)(CC(C)C)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Highly selective hydroxylation of alkanes catalyzed by (μ-oxo)bis(μ-carboxylato)-bridged diiron(iii) complexes: involvement of mononuclear iron(iii) species in catalysis
• Authors of publication: Visvaganesan, Kusalendiran; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3814 - 3823
• a: 12.2855 ± 0.0017 Å
• b: 19.283 ± 0.003 Å
• c: 21.682 ± 0.003 Å
• α: 90°
• β: 103.9 ± 0.003°
• γ: 90°
• Cell volume: 4986.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1241
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No