Information card for entry 4328498

Structure parameters

• Common name: [FeIIFeIII(N-Et-HPTB)(O2CPh)(Cl)(HOCH3)](ClO4)2
• Formula: C57 H69 Cl3 Fe2 N11 O13
• Calculated formula: C57 H69 Cl3 Fe2 N11 O13
• SMILES: [Fe]1234([O]5[Fe]67([O]=C(O1)c1ccccc1)[N](CC5C[N]3(Cc1[n]2c2ccccc2n1CC)Cc1[n]4c2c(n1CC)cccc2)(Cc1[n]6c2c(n1CC)cccc2)Cc1[n]7c2c(n1CC)cccc2)Cl.OC.O1CCCC1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.N#CC
• Title of publication: Structural, EPR, and Mössbauer Characterization of (μ-Alkoxo)(μ-Carboxylato)Diiron(II,III) Model Complexes for the Active Sites of Mixed-Valent Diiron Enzymes
• Authors of publication: Feifei Li; Mrinmoy Chakrabarti; Yanhong Dong; Karl Kauffmann; Emile L. Bominaar; Eckard Münck; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2917 - 2929
• a: 12.6268 ± 0.0012 Å
• b: 13.5238 ± 0.0013 Å
• c: 22.292 ± 0.002 Å
• α: 107.208 ± 0.002°
• β: 90.163 ± 0.002°
• γ: 105.689 ± 0.002°
• Cell volume: 3486.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No