Information card for entry 4326989

Structure parameters

• Formula: C39 H31 F9 Fe N9 O5 P S
• Calculated formula: C39 H31 F9 Fe N9 O5 P S
• SMILES: [Fe]123(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([n]1c([nH]cc1P(c1[n]2c([nH]c1)c1ccccc1)c1[n]3c([nH]c1)c1ccccc1)c1ccccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• 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: 20.3397 ± 0.0003 Å
• b: 11.83101 ± 0.00016 Å
• c: 17.816 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4287.23 ± 0.1 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No