Information card for entry 7707397

Structure parameters

• Formula: C32 H26 Cl2 Fe N10 O9 S3
• Calculated formula: C32 H26 Cl2 Fe N10 O9 S3
• SMILES: [Fe]123([n]4c(c5[n]1c1ccccc1[nH]5)csc4)([n]1c(c4[n]2c2ccccc2[nH]4)csc1)[n]1c(c2[n]3c3c([nH]2)cccc3)csc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.O
• Title of publication: A nonheme peroxo-diiron(III) complex exhibiting both nucleophilic and electrophilic oxidation of organic substrates.
• Authors of publication: Török, Patrik; Unjaroen, Duenpen; Viktória Csendes, Flóra; Giorgi, Michel; Browne, Wesley R.; Kaizer, József
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 21
• Pages of publication: 7181 - 7185
• a: 11.6635 ± 0.0011 Å
• b: 12.2558 ± 0.0012 Å
• c: 14.2597 ± 0.0015 Å
• α: 86.615 ± 0.008°
• β: 80.055 ± 0.009°
• γ: 74.102 ± 0.008°
• Cell volume: 1930.8 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1404
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No