Information card for entry 4109541

Structure parameters

• Formula: C34 H42 Cl2 Fe N5 O15 Zn
• Calculated formula: C34 H35 Cl2 Fe N5 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)cccc1)O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: An Unprecedented FeIII(μ-OH)ZnII Complex that Mimics the Structural and Functional Properties of Purple Acid Phosphatases
• Authors of publication: Ademir Neves; Mauricio Lanznaster; Adailton J. Bortoluzzi; Rosely A. Peralta; Annelise Casellato; Eduardo Ernesto Castellano; Paul Herrald; Mark J. Riley; Gerhard Schenk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7486 - 7487
• a: 16.999 ± 0.001 Å
• b: 10.017 ± 0.001 Å
• c: 23.406 ± 0.001 Å
• α: 90°
• β: 96.89 ± 0.01°
• γ: 90°
• Cell volume: 3956.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1033
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2247
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No