Information card for entry 4330495

Structure parameters

• Formula: C27 H31 B Cl0.69 F3 Fe N8 O3
• Calculated formula: C27 H31 B Cl0.692 F3 Fe N8 O3
• 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: 7.93066 ± 0.00019 Å
• b: 19.6395 ± 0.0003 Å
• c: 20.7317 ± 0.0005 Å
• α: 90°
• β: 91.126 ± 0.002°
• γ: 90°
• Cell volume: 3228.43 ± 0.12 ų
• Cell temperature: 100 ± 1 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: 0.0546
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No