Information card for entry 4326983

Structure parameters

• Formula: C56 H52.5 B Fe N6.5 O2.5
• Calculated formula: C56 H52.5 B Fe N6.5 O2.5
• Title of publication: Synthesis and Characterization of Fe(II) β-Diketonato Complexes with Relevance to Acetylacetone Dioxygenase: Insights into the Electronic Properties of the 3-Histidine Facial Triad
• Authors of publication: Heaweon Park; Jacob S. Baus; Sergey V. Lindeman; Adam T. Fiedler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11978 - 11989
• a: 9.75151 ± 0.00012 Å
• b: 35.2674 ± 0.0004 Å
• c: 13.67554 ± 0.00017 Å
• α: 90°
• β: 94.0112 ± 0.0011°
• γ: 90°
• Cell volume: 4691.64 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No