Information card for entry 4330496

Structure parameters

• Formula: C63.96 H72.94 B2 Fe3 N14.98 O10
• Calculated formula: C63.964 H70.946 B2 Fe3 N14.982 O10
• Title of publication: Fe(II) Complexes That Mimic the Active Site Structure of Acetylacetone Dioxygenase: O2 and NO Reactivity
• Authors of publication: Heaweon Park; Michael M. Bittner; Jacob S. Baus; Sergey V. Lindeman; Adam T. Fiedler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10279 - 10289
• a: 15.8198 ± 0.001 Å
• b: 22.6357 ± 0.0016 Å
• c: 19.161 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6861.4 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No