Information card for entry 1518028

Structure parameters

• Formula: C36 H49.5 Cl F12 Fe Li2 N O6
• Calculated formula: C36 H49.5 Cl F12 Fe Li2 N O6
• SMILES: [Fe]123[Cl]4[Li]5([F]C(F)(F)C(C(F)(F)F)([O]15)c1c(N3c3c(C5(C(F)(F)F)C([F][Li]4([O]25)([O](CC)CC)[O]2CCCC2)(F)F)cc(cc3)C)ccc(c1)C)([O](CC)CC)[O](CC)CC
• Title of publication: A high-spin square-planar Fe(ii) complex stabilized by a trianionic pincer-type ligand and conclusive evidence for retention of geometry and spin state in solution
• Authors of publication: Pascualini, M. E.; Di Russo, N. V.; Thuijs, A. E.; Ozarowski, A.; Stoian, S. A.; Abboud, K. A.; Christou, G.; Veige, A. S.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 608
• a: 12.26 ± 0.0008 Å
• b: 12.5792 ± 0.0008 Å
• c: 15.8788 ± 0.0011 Å
• α: 75.171 ± 0.001°
• β: 71.664 ± 0.001°
• γ: 67.768 ± 0.001°
• Cell volume: 2125.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No