Information card for entry 4335326

Structure parameters

• Formula: C50 H56 F6 Fe N12 O8 S2
• Calculated formula: C50 H56 F6 Fe N12 O8 S2
• SMILES: FC(S(=O)(=O)[O-])(F)F.N#CC.C12c3[n](c4ccccc4n3C)[Fe]34([n]5c1n(c1c5cccc1)C)([O]=C(NCCC)C2)[n]1c(C(c2[n]3c3ccccc3n2C)CC(NCCC)=[O]4)n(c2c1cccc2)C.FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: Bioinspired Nonheme Iron Complexes Derived from an Extended Series of N,N,O-Ligated BAIP Ligands
• Authors of publication: Marcel A. H. Moelands; Sjoerd Nijsse; Emma Folkertsma; Bas de Bruin; Martin Lutz; Anthony L. Spek; Robertus J. M. Klein Gebbink
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7394 - 7410
• a: 14.9769 ± 0.0001 Å
• b: 11.8607 ± 0.0001 Å
• c: 17.6525 ± 0.0002 Å
• α: 90°
• β: 122.693 ± 0.0005°
• γ: 90°
• Cell volume: 2638.96 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No