Information card for entry 4109542

Structure parameters

• Formula: C80 H72 Cl2 Fe2 N14 Na O26 P Zn2
• Calculated formula: C80 H72 Cl2 Fe2 N14 Na O26 P Zn2
• SMILES: P12(=[O][Fe]345([N](Cc6c7[O]3[Zn]38([N](Cc7cc(C)c6)(Cc6[n]3cccc6)Cc3cccc[n]83)O1)(Cc1c(cccc1)O5)Cc1cccc[n]41)Oc1ccc(cc1N(=O)=O)N(=O)=O)O[Fe]134([N](Cc5c6[O]1[Zn]17([N](Cc6cc(C)c5)(Cc5cccc[n]15)Cc1cccc[n]71)O2)(Cc1c(cccc1)O4)Cc1cccc[n]31)Oc1ccc(cc1N(=O)=O)N(=O)=O.Cl(=O)(=O)(=O)[O-].[Na+].[O-]Cl(=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: 19.218 ± 0.001 Å
• b: 15.928 ± 0.001 Å
• c: 27.62 ± 0.001 Å
• α: 90°
• β: 106.36 ± 0.01°
• γ: 90°
• Cell volume: 8112.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No