Information card for entry 4512490

Structure parameters

• Formula: C25 H24 F3 Fe N5 O4 S
• Calculated formula: C25 H24 F3 Fe N5 O4 S
• SMILES: [Fe]12(OS(=O)(=O)C(F)(F)F)([O]3CCCC3)[n]3c(cccc3N=C3N1C(=Nc1[n]2c(ccc1)C)c1c3cccc1)C
• Title of publication: Regulation of Iron-Catalyzed Olefin Hydroboration by Ligand Modifications at a Remote Site
• Authors of publication: Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 411
• a: 8.4756 ± 0.0002 Å
• b: 8.8071 ± 0.0003 Å
• c: 18.6806 ± 0.0013 Å
• α: 99.732 ± 0.007°
• β: 90.796 ± 0.006°
• γ: 112.598 ± 0.008°
• Cell volume: 1264.06 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No