Information card for entry 4341776

Structure parameters

• Formula: C30 H20 F12 Fe N3 O2
• Calculated formula: C30 H20 F12 Fe N3 O2
• SMILES: [Fe]123(OC(c4c(N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)ccc(c4)C)(C(F)(F)F)C(F)(F)F)[n]1ccccc1c1[n]3cccc1
• Title of publication: Synthesis, Characterization, and Reactivity of Iron(III) Complexes Supported by a Trianionic ONO(3-) Pincer Ligand.
• Authors of publication: Pascualini, Matias E.; Di Russo, Natali V.; Quintero, Pedro A.; Thuijs, Annaliese E.; Pinkowicz, Dawid; Abboud, Khalil A.; Dunbar, Kim R.; Christou, George; Meisel, Mark W.; Veige, Adam S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141124145829004
• a: 13.5244 ± 0.0006 Å
• b: 15.9041 ± 0.0007 Å
• c: 14.1139 ± 0.0006 Å
• α: 90°
• β: 97.184 ± 0.002°
• γ: 90°
• Cell volume: 3012 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No