Information card for entry 4326981

Structure parameters

• Formula: C22 H26 B F6 Fe N7 O2
• Calculated formula: C22 H26 B F6 Fe N7 O2
• 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: 11.72084 ± 0.0001 Å
• b: 19.56928 ± 0.00016 Å
• c: 11.95953 ± 0.00009 Å
• α: 90°
• β: 99.6456 ± 0.0008°
• γ: 90°
• Cell volume: 2704.36 ± 0.04 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No