Information card for entry 4324349

Structure parameters

• Formula: C22 H16 F3 Fe N4 O3 S5
• Calculated formula: C22 H16 F3 Fe N4 O3 S5
• SMILES: [Fe]1234(C(Sc5cccc[n]35)(Sc3cccc[n]23)Sc2cccc[n]12)[n]1ccccc1S4.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 8.9779 ± 0.0005 Å
• b: 10.848 ± 0.0006 Å
• c: 13.2027 ± 0.0008 Å
• α: 97.436 ± 0.001°
• β: 94.259 ± 0.001°
• γ: 92.101 ± 0.001°
• Cell volume: 1270.11 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1586
• 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