Information card for entry 4349199

Structure parameters

• Formula: C66 H66 F6 Fe2 N12 O8 S2
• Calculated formula: C66 H66 F6 Fe2 N12 O8 S2
• SMILES: c12c(O[Fe]345(N1c1ccc(cc1)C(C)C)[N](Cc1cccc[n]31)(Cc1cccc[n]41)Cc1cccc[n]51)cc1c(c2)O[Fe]234(N1c1ccc(cc1)C(C)C)[N](Cc1cccc[n]21)(Cc1cccc[n]31)Cc1cccc[n]41.C(F)(F)(S(=O)(=O)[O-])F.C(#N)C.C(F)(F)(F)S(=O)(=O)[O-].C(#N)C
• Title of publication: Multiple Bistability in Quinonoid-Bridged Diiron(II) Complexes: Influence of Bridge Symmetry on Bistable Properties.
• Authors of publication: van der Meer, Margarethe; Rechkemmer, Yvonne; Breitgoff, Frauke D.; Marx, Raphael; Neugebauer, Petr; Frank, Uta; van Slageren, Joris; Sarkar, Biprajit
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11944 - 11953
• a: 19.183 ± 0.005 Å
• b: 8.229 ± 0.002 Å
• c: 21.938 ± 0.007 Å
• α: 90°
• β: 103.23 ± 0.007°
• γ: 90°
• Cell volume: 3371.2 ± 1.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.1258
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No