Information card for entry 4324350

Structure parameters

• Formula: C23 H18 Cl2 F3 Fe N4 O3 S5
• Calculated formula: C23 H18 Cl2 F3 Fe N4 O3 S5
• SMILES: [Fe]1234(C(n5ccccc5=[S]3)(Sc3cccc[n]13)Sc1cccc[n]21)[n]1ccccc1S4.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Rearrangement of the Tris(2-pyridylthio)methanido Ligand in an Iron(II) Complex Containing an Fe-C Bond
• Authors of publication: Partha Halder; Tapan Kanti Paine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 708 - 710
• a: 11.7123 ± 0.0015 Å
• b: 11.1622 ± 0.0014 Å
• c: 21.735 ± 0.003 Å
• α: 90°
• β: 101.507 ± 0.003°
• γ: 90°
• Cell volume: 2784.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No