Information card for entry 7105801

Structure parameters

• Formula: C26 H56 Fe2 N4 O14 S5
• Calculated formula: C26 H51.14 Fe2 N4 O14 S5
• Title of publication: A Taylor-made Ligand to Mimic the Active Site of Diiron Enyzmes: An Air-oxidized High-Valent FeIII h.s.(ï-O)2 FeIV h.s Species
• Authors of publication: Julia Strautmann; Stephan Walleck; Hartmut Bogge; Anja Stammler; Thorsten Glaser
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 695
• a: 14.145 ± 0.004 Å
• b: 15.116 ± 0.004 Å
• c: 19.598 ± 0.005 Å
• α: 90°
• β: 94.854 ± 0.005°
• γ: 90°
• Cell volume: 4175.3 ± 1.9 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No