Information card for entry 4341778

Structure parameters

• Formula: C46.5 H56 Cl2 F12 Fe Li2 N O6
• Calculated formula: C36 H44 Cl2 F12 Fe Li2 N O6
• SMILES: [Fe]123(Cl)[Cl]4[Li]5([F]C(F)(F)C([O]15)(c1c(N3c3c(C5([O]2[Li]4([F]C5(F)F)([O]2CCCC2)[O]2CCCC2)C(F)(F)F)cc(cc3)C)ccc(c1)C)C(F)(F)F)([O]1CCCC1)[O]1CCCC1
• 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: 31.3529 ± 0.0012 Å
• b: 12.6561 ± 0.0005 Å
• c: 27.3346 ± 0.0011 Å
• α: 90°
• β: 117.099 ± 0.001°
• γ: 90°
• Cell volume: 9655.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No