Information card for entry 4317300

Structure parameters

• Formula: C35 H40 Cl2 Fe N5 O13 Zn
• Calculated formula: C35 H38 Cl2 Fe N5 O13 Zn
• 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: 10.053 ± 0.002 Å
• b: 20.892 ± 0.003 Å
• c: 18.949 ± 0.004 Å
• α: 90°
• β: 102.86 ± 0.02°
• γ: 90°
• Cell volume: 3880 ± 1.3 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: 0.2146
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No