Information card for entry 4512491

Structure parameters

• Formula: C23 H19 F6 Fe N5 O6 S2
• Calculated formula: C23 H19 F6 Fe N5 O6 S2
• SMILES: [Fe]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]3c(C)cccc3N(C)C3=[N]1C(=Nc1[n]2c(ccc1)C)c1c3cccc1
• 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: 10.7036 ± 0.0002 Å
• b: 12.1278 ± 0.0002 Å
• c: 12.2733 ± 0.0009 Å
• α: 66.351 ± 0.005°
• β: 73.133 ± 0.005°
• γ: 69.747 ± 0.005°
• Cell volume: 1347.8 ± 0.12 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No