Information card for entry 4326978

Structure parameters

• Formula: C26 H38 B Fe N9 O2
• Calculated formula: C26 H38 B Fe N9 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: 7.8894 ± 0.0002 Å
• b: 12.1386 ± 0.0003 Å
• c: 16.3511 ± 0.0004 Å
• α: 91.901 ± 0.002°
• β: 98.88 ± 0.002°
• γ: 97.026 ± 0.002°
• Cell volume: 1533.33 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0474
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No