Information card for entry 7105800

Structure parameters

• Formula: C16 H42 Fe2 N4 O17
• Calculated formula: C16 H42 Fe2 N4 O17
• SMILES: [Fe]1234(O[Fe]567(OC(=O)C[N]5(CC[N]7(CC[N]4(CC[N]3(CC(=O)O1)CC(=O)O2)C)C)CC(=O)O6)[OH2])[OH2].O.O.O.O.O.O
• 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: 10.4386 ± 0.0003 Å
• b: 24.546 ± 0.0007 Å
• c: 12.1232 ± 0.0003 Å
• α: 90°
• β: 115.012 ± 0.001°
• γ: 90°
• Cell volume: 2814.97 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No