Information card for entry 7110235

Structure parameters

• Formula: C30 H44 Cl2 Fe N6 O10
• Calculated formula: C30 H44 Cl2 Fe N6 O10
• SMILES: [Fe]123([n]4cc(c(OC)c(c4C[N]41CCC[C@H]4[C@H]1[N]2(CCC1)Cc1[n]3cc(c(OC)c1C)C)C)C)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: H2O2 activation with biomimetic non-haem iron complexes and AcOH: connecting the g = 2.7 EPR signal with a visible chromophore
• Authors of publication: Olga V. Makhlynets; Williamson N. Oloo; Yurii S. Moroz; Irina G. Belaya; Taryn D. Palluccio; Alexander S. Filatov; Peter Muller; Matthew A. Cranswick; Lawrence Que; Elena V. Rybak-Akimova
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 645
• a: 14.9833 ± 0.0018 Å
• b: 15.0663 ± 0.0018 Å
• c: 15.8285 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No