Information card for entry 4328497

Structure parameters

• Common name: [FeIIFeIII(N-Et-HPTB)(O2CPh)(CH3CN)2](ClO4)3
• Formula: C62 H72 Cl3 Fe2 N16 O15
• Calculated formula: C62 H72 Cl3 Fe2 N16 O15
• 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: 12.7301 ± 0.0012 Å
• b: 13.8813 ± 0.0013 Å
• c: 21.377 ± 0.002 Å
• α: 100.08 ± 0.002°
• β: 99.818 ± 0.002°
• γ: 107.716 ± 0.002°
• Cell volume: 3440.5 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No