Information card for entry 4330492

Structure parameters

• Formula: C24 H35 B Fe N8 O4
• Calculated formula: C24 H35 B Fe N8 O4
• SMILES: [Fe]123(OC(=CC(=[O]1)OC)OC)([n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C)[N]#CC.N#CC
• 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: 12.62432 ± 0.00013 Å
• b: 16.70885 ± 0.00018 Å
• c: 13.70225 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2890.32 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No