Information card for entry 4326982

Structure parameters

• Formula: C50 H41 B Fe N6 O2
• Calculated formula: C50 H41 B Fe N6 O2
• SMILES: [Fe]123([O]=C(C)C=C(O1)C)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1[n]2c(cc1c1ccccc1)c1ccccc1)n1[n]3c(cc1c1ccccc1)c1ccccc1
• 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: 13.8832 ± 0.00012 Å
• b: 18.87572 ± 0.00015 Å
• c: 16.93576 ± 0.00018 Å
• α: 90°
• β: 112.137 ± 0.0011°
• γ: 90°
• Cell volume: 4110.95 ± 0.07 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: 0.0502
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No