Information card for entry 7006579

Structure parameters

• Common name: ((Fe2O(L)(PhCO2))2)(ClO4)4 2H2O 2CH3CN
• Chemical name: {[Fe2O(L)(PhCO2)]2}(ClO4)4 2H2O 2CH3CN
• Formula: C92 H92 Cl4 Fe4 N14 O32
• Calculated formula: C92 H90 Cl4 Fe4 N14 O32
• SMILES: C1(c2ccccc2)=[O][Fe]2345[N](CCCOc6c7C(O5)=[O][Fe]58(O4)(O1)[N](CCCOc1c4C9=[O][Fe]%10%11%12([N](CCCOc4ccc1)(Cc1[n]%10cccc1)Cc1[n]%12cccc1)O[Fe]14([N](CCCOc7ccc6)(Cc6cccc[n]46)Cc4cccc[n]14)([O]=C(c1ccccc1)O%11)O9)(Cc1cccc[n]81)Cc1[n]5cccc1)(Cc1[n]3cccc1)Cc1[n]2cccc1.N#CC.[O-]Cl(=O)(=O)=O.C(#N)C.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Tetranuclear iron(III) complexes of an octadentate pyridine-carboxylate ligand and their catalytic activity in alkane oxidation by hydrogen peroxide.
• Authors of publication: Gutkina, Elena A.; Trukhan, Vladimir M.; Pierpont, Cortlandt G.; Mkoyan, Shaen; Strelets, Vladimir V.; Nordlander, Ebbe; Shteinman, Albert A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 3
• Pages of publication: 492 - 501
• a: 13.685 ± 0.001 Å
• b: 14.468 ± 0.002 Å
• c: 15.666 ± 0.002 Å
• α: 72.65 ± 0.01°
• β: 68.65 ± 0.02°
• γ: 64.34 ± 0.03°
• Cell volume: 2567.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3358
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.778
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No