Information card for entry 7039492

Structure parameters

• Formula: C34 H44 Cl2 Fe2 N6 O13
• Calculated formula: C34 H44 Cl2 Fe2 N6 O13
• SMILES: C[N]1(CC[NH]2Cc3cccc[n]3[Fe]3412[O]=C(O[Fe]12(O3)([O]=C(O4)c3ccccc3)[n]3ccccc3C[NH]1CC[N]2(C)C)c1ccccc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 34.8958 ± 0.0008 Å
• b: 11.1865 ± 0.0002 Å
• c: 28.5616 ± 0.0007 Å
• α: 90°
• β: 127.463 ± 0.002°
• γ: 90°
• Cell volume: 8849.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No