Information card for entry 4335955

Structure parameters

• Formula: C35 H40 F3 Fe N5 O3 S2
• Calculated formula: C35 H40 F3 Fe N5 O3 S2
• SMILES: [Fe]123(Sc4ccccc4[N]1=C(C)c1cccc(C(C)=[N]3c3c(cccc3C(C)C)C(C)C)[n]21)[n]1ccc(cc1)N(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and Ligand Non-Innocence of Thiolate-Ligated (N4S) Iron(II) and Nickel(II) Bis(imino)pyridine Complexes
• Authors of publication: Leland R. Widger; Yunbo Jiang; Maxime A. Siegler; Devesh Kumar; Reza Latifi; Sam P. de Visser; Guy N. L. Jameson; David P. Goldberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10467 - 10480
• a: 30.8054 ± 0.0016 Å
• b: 10.2837 ± 0.0002 Å
• c: 25.181 ± 0.004 Å
• α: 90°
• β: 116.305 ± 0.006°
• γ: 90°
• Cell volume: 7151.1 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No