Information card for entry 4341608

Structure parameters

• Formula: C57 H41 B Br2 Cl2 Fe N6 O3
• Calculated formula: C57 H41 B Br2 Cl2 Fe N6 O3
• SMILES: BrC1C2=[O][Fe]34(Oc5cccc(C(=O)C=1Br)c25)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1[n]3c(cc1c1ccccc1)c1ccccc1)n1[n]4c(cc1c1ccccc1)c1ccccc1.ClCCCl
• Title of publication: Synthesis and Spectroscopic Characterization of High-Spin Mononuclear Iron(II) p-Semiquinonate Complexes.
• Authors of publication: Baum, Amanda E.; Park, Heaweon; Lindeman, Sergey V.; Fiedler, Adam T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141113104938005
• a: 9.7856 ± 0.00014 Å
• b: 37.3826 ± 0.0004 Å
• c: 13.41213 ± 0.00014 Å
• α: 90°
• β: 92.1962 ± 0.0012°
• γ: 90°
• Cell volume: 4902.7 ± 0.1 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 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: 0.0691
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No