Information card for entry 4334356

Structure parameters

• Formula: C36 H40 Cl2 Cu Fe N5 O14
• Calculated formula: C36 H38 Cl2 Cu Fe N5 O14
• SMILES: [Cu]1234[OH][Fe]567([n]8ccccc8C[N]6(Cc6cc(cc(c6[O]47)C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)C)Cc1c(O5)c(cc(c1)C)C=O)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Second-Coordination-Sphere Effects Increase the Catalytic Efficiency of an Extended Model for FeIIIMII Purple Acid Phosphatases
• Authors of publication: Bernardo de Souza; Gabriel L. Kreft; Tiago Bortolotto; Hernán Terenzi; Adailton J. Bortoluzzi; Eduardo E. Castellano; Rosely A. Peralta; Josiel B. Domingos; Ademir Neves
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3594 - 3596
• a: 10.6927 ± 0.0006 Å
• b: 20.598 ± 0.001 Å
• c: 18.6984 ± 0.0008 Å
• α: 90°
• β: 101.503 ± 0.003°
• γ: 90°
• Cell volume: 4035.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1198
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No