Information card for entry 4517219

Structure parameters

• Formula: C32 H44.8 Fe2 N8 O17.4
• Calculated formula: C32 H44.8 Fe2 N8 O17.4
• Title of publication: Comparative Studies of Structures and Peroxidase-like Activities of Copper(II) and Iron(III) Complexes with an EDTA-Based Phenylene-Macrocycle and Its Acyclic Analogue
• Authors of publication: Beltran-Torres, Melissa; Sugich-Miranda, Rocío; Santacruz-Ortega, Hisila; Machi, Lorena; Inoue, Motomichi; Velázquez-Contreras, Enrique F.; Soberanes, Yedith; Höpfl, Herbert; Pérez-González, Refugio; Navarro, Rosa Elena; Salazar-Medina, Alex J.; Sotelo Mundo, Rogerio R.
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 27
• Pages of publication: 22487
• a: 18.0203 ± 0.0018 Å
• b: 18.028 ± 0.002 Å
• c: 22.855 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7424.9 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No