Information card for entry 4330494

Structure parameters

• Formula: C60 H52 B Fe N7 O4
• Calculated formula: C60 H52 B Fe N7 O4
• SMILES: [Fe]123([O]=C(OCC)C(=C(O1)OCC)c1ccccc1)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1[n]2c(cc1c1ccccc1)c1ccccc1)n1[n]3c(cc1c1ccccc1)c1ccccc1.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: 38.1369 ± 0.0008 Å
• b: 13.5597 ± 0.0003 Å
• c: 20.5303 ± 0.0004 Å
• α: 90°
• β: 104.121 ± 0.002°
• γ: 90°
• Cell volume: 10295.9 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No