Information card for entry 7039493

Structure parameters

• Formula: C32 H55 Cl2 Fe2 N7 O13
• Calculated formula: C32 H55 Cl2 Fe2 N7 O13
• SMILES: [Fe]1234([O]=C(O[Fe]56([O]=C(O1)C(C)(C)C)(O2)[n]1ccccc1C[NH]5CC[N]6(C)C)C(C)(C)C)[n]1ccccc1C[NH]3CC[N]4(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Non-heme μ-Oxo- and bis(μ-carboxylato)-bridged diiron(iii) complexes of a 3N ligand as catalysts for alkane hydroxylation: stereoelectronic factors of carboxylate bridges determine the catalytic efficiency.
• Authors of publication: Balamurugan, Mani; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11422 - 11436
• a: 10.9602 ± 0.0007 Å
• b: 18.5001 ± 0.0012 Å
• c: 20.826 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4222.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No