Information card for entry 4105481

Structure parameters

• Formula: C57 H50 Fe N7 O10 P2
• Calculated formula: C57 H50 Fe N7 O10 P2
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c12ccc(cc1N1C(=O)C(=O)N3c4cc(ccc4N4C(=O)C(C)(C)C(=O)N2[Fe]134[OH]C)N(=O)=O)N(=O)=O.CO
• Title of publication: Design of More Powerful Iron-TAML Peroxidase Enzyme Mimics
• Authors of publication: William Chadwick Ellis; Camly T. Tran; Matthew A. Denardo; Andreas Fischer; Alexander D. Ryabov; Terrence J. Collins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18052 - 18053
• a: 17.401 ± 0.004 Å
• b: 31.951 ± 0.009 Å
• c: 9.613 ± 0.002 Å
• α: 90°
• β: 95.45 ± 0.02°
• γ: 90°
• Cell volume: 5320 ± 2 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 6
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No