Information card for entry 7713560

Structure parameters

• Formula: C31 H37 Cl2 Cu N5 O12
• Calculated formula: C31 H37 Cl2 Cu N5 O12
• SMILES: [Cu]12([OH2])([n]3n(cc(n3)c3ccccc3)C(c3ccccc3)([C@H]3[N]1(CCC3)Cc1[n]2cccc1)c1ccccc1)[OH2].O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Biomimetic catalysis of nitrite reductase enzyme using copper complexes in chemical and electrochemical reduction of nitrite
• Authors of publication: P. Ferreira, Millena; Bezerra Castro, Caio; de Araújo Neto, João Honorato; he, sheng; Gonçalves Guimarães Júnior, Walber; Esmieu, Charlene; Castellano, Eduardo; de Moura, André Farias; Truzzi, Daniela Ramos; Nascimento, Otaciro; Simonneau, Antoine; Netto, Caterina Gruenwaldt Cunha Marques
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.0835 ± 0.0005 Å
• b: 9.0835 ± 0.0005 Å
• c: 42.651 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3519.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No