Information card for entry 4326985

Structure parameters

• Formula: C56 H42 B Cl2 F3 Fe N6 O2
• Calculated formula: C56 H42 B Cl2 F3 Fe N6 O2
• SMILES: [Fe]123(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1[n]2c(cc1c1ccccc1)c1ccccc1)n1[n]3c(cc1c1ccccc1)c1ccccc1.ClCCl
• 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: 9.9045 ± 0.0007 Å
• b: 35.733 ± 0.002 Å
• c: 13.4769 ± 0.0009 Å
• α: 90°
• β: 92.429 ± 0.007°
• γ: 90°
• Cell volume: 4765.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No