Information card for entry 4328303

Structure parameters

• Formula: C38 H39 B F4 Fe2 N5 O7
• Calculated formula: C38 H39 B F4 Fe2 N5 O7
• SMILES: Cc1cc2c3c(c1)C[N]14Cc5cccc[n]5[Fe]564([n]4c(C1)cccc4)[O]3[Fe]13([N](C2)(Cc2ccccc2O3)Cc2cccc[n]12)([O]=C(C)O5)OC(C)=[O]6.O.[B](F)(F)(F)[F-]
• Title of publication: Spectroscopic and Catalytic Characterization of a Functional FeIIIFeII Biomimetic for the Active Site of Uteroferrin and Protein Cleavage
• Authors of publication: Sarah J. Smith; Rosely A. Peralta; Rafael Jovito; Adolfo Horn; Adailton J. Bortoluzzi; Christopher J. Noble; Graeme R. Hanson; Robert Stranger; Vidura Jayaratne; Germán Cavigliasso; Lawrence R. Gahan; Gerhard Schenk; Otaciro R. Nascimento; Angélica Cavalett; Tiago Bortolotto; Guilherme Razzera; Hernán Terenzi; Ademir Neves; Mark J. Riley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2065 - 2078
• a: 19.556 ± 0.005 Å
• b: 10.728 ± 0.001 Å
• c: 20.801 ± 0.006 Å
• α: 90°
• β: 116.93 ± 0.02°
• γ: 90°
• Cell volume: 3890.8 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2086
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No