Information card for entry 4517220

Structure parameters

• Formula: C22 H30 N4 O8
• Calculated formula: C22 H30 N4 O8
• SMILES: N(CC(=O)Nc1ccccc1)(CC[NH+](CC(=O)Nc1ccccc1)CC(=O)[O-])CC(=O)O.O.O
• 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: 7.3272 ± 0.0005 Å
• b: 13.6323 ± 0.001 Å
• c: 23.8535 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.6 ± 0.3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No