Information card for entry 4330493

Structure parameters

• Formula: C51.5 H44 B Cl3 Fe N6 O4
• Calculated formula: C51.5 H44 B Cl3 Fe N6 O4
• 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: 12.209 ± 0.0003 Å
• b: 13.0283 ± 0.0004 Å
• c: 17.0877 ± 0.0005 Å
• α: 95.921 ± 0.003°
• β: 103.201 ± 0.003°
• γ: 117.095 ± 0.003°
• Cell volume: 2287.49 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No