Information card for entry 4107625

Structure parameters

• Formula: C47 H48 Fe N6 O4 P
• Calculated formula: C47 H48 Fe N6 O4 P
• SMILES: [Fe]123(N4c5ccccc5N3C(=O)C(C)(C)N2C(=O)C(C(=O)N1C(C4=O)(C)C)(C)C)[n]1cn(cc1)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Attaining Control by Design over the Hydrolytic Stability of Fe-TAML Oxidation Catalysts
• Authors of publication: Victor Polshin; Delia-Laura Popescu; Andreas Fischer; Arani Chanda; David C. Horner; Evan S. Beach; Jennifer Henry; Yong-Li Qian; Colin P. Horwitz; Gabor Lente; Istvan Fabian; Eckard Münck; Emile L. Bominaar; Alexander D. Ryabov; Terrence J. Collins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4497 - 4506
• a: 9.9865 ± 0.0008 Å
• b: 15.9335 ± 0.0008 Å
• c: 13.252 ± 0.002 Å
• α: 90°
• β: 95.115 ± 0.009°
• γ: 90°
• Cell volume: 2100.3 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No