Information card for entry 4317299

Structure parameters

• Formula: C34 H37 Cl2 Fe N6 O15 Zn
• Calculated formula: C34 H32 Cl2 Fe N6 O15 Zn
• SMILES: [Fe]1234([OH][Zn]567[O]1c1c(cc(cc1C[N]6(Cc1[n]7cccc1)Cc1[n]5cccc1)C)C[N]2(Cc1[n]4cccc1)Cc1c(O3)ccc(c1)N(=O)=O)[OH2].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Electronic Structure and Spectro-Structural Correlations of FeIIIZnII Biomimetics for Purple Acid Phosphatases: Relevance to DNA Cleavage and Cytotoxic Activity
• Authors of publication: Rosely A. Peralta; Adailton J. Bortoluzzi; Bernardo de Souza; Rafael Jovito; Fernando R. Xavier; Ricardo A. A. Couto; Annelise Casellato; Faruk Nome; Andrew Dick; Lawrence. R. Gahan; Gerhard Schenk; Graeme R. Hanson; Flávia C. S. de Paula; Elene C. Pereira-Maia; Sergio de P. Machado; Patricia C. Severino; Claus Pich; Tiago Bortolotto; Hernán Terenzi; Eduardo E. Castellano; Ademir Neves; Mark J. Riley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11421 - 11438
• a: 10.159 ± 0.001 Å
• b: 20.766 ± 0.003 Å
• c: 19.197 ± 0.002 Å
• α: 90°
• β: 102.762 ± 0.019°
• γ: 90°
• Cell volume: 3949.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2654
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.3126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No