Information card for entry 7016184

Structure parameters

• Formula: C28 H21 F8 Fe N5 O6 S2
• Calculated formula: C28 H21 F8 Fe N5 O6 S2
• SMILES: [Fe]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([n]3ccccc3C=[N]1c1ccccc1F)[n]1ccccc1C=[N]2c1ccccc1F.N#CC
• Title of publication: New iron(ii) α-iminopyridine complexes and their catalytic activity in the oxidation of activated methylene groups and secondary alcohols to ketones.
• Authors of publication: Shejwalkar, Pushkar; Rath, Nigam P.; Bauer, Eike B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 29
• Pages of publication: 7617 - 7631
• a: 13.7886 ± 0.0013 Å
• b: 24.535 ± 0.002 Å
• c: 10.0567 ± 0.0009 Å
• α: 90°
• β: 98.992 ± 0.003°
• γ: 90°
• Cell volume: 3360.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No