Information card for entry 4330497

Structure parameters

• Formula: C90 H68 B2 Fe N12
• Calculated formula: C90 H68 B2 Fe N12
• SMILES: [BH]12n3[n](c(cc3c3ccccc3)c3ccccc3)[Fe]34([n]5n1c(cc5c1ccccc1)c1ccccc1)([n]1n2c(cc1c1ccccc1)c1ccccc1)[n]1n([BH](n2[n]3c(cc2c2ccccc2)c2ccccc2)n2[n]4c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1
• 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: 10.887 ± 0.0003 Å
• b: 12.6456 ± 0.0003 Å
• c: 14.2454 ± 0.0003 Å
• α: 70.424 ± 0.001°
• β: 71.397 ± 0.001°
• γ: 74.655 ± 0.001°
• Cell volume: 1723.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No