Information card for entry 7708057

Structure parameters

• Formula: C54 H66 Cl4 Fe2 N6 O9
• Calculated formula: C54 H66 Cl4 Fe2 N6 O9
• SMILES: [Fe]123(Cl)(O[Fe]456(Cl)[OH][C@H](COc7c8ccccc8ccc7)C[N]6(Cc6[n]4cccc6)Cc4[n]5cccc4)[OH][C@@H](COc4c5ccccc5ccc4)C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1.[Cl-].OCC.O.[Cl-].OCC.O
• Title of publication: Development of new dinuclear Fe(III) coordination compounds with <i>in vitro</i> nanomolar antitrypanosomal activity.
• Authors of publication: Moreira, Felipe Figueirôa; Portes, Juliana de Araujo; Barros Azeredo, Nathália Florência; Fernandes, Christiane; Horn, Jr, Adolfo; Santiago, Cristina Pinheiro; Segat, Bruna Barriquel; Caramori, Giovanni Finoto; Madureira, Letícia Maria Pequeno; Candela, Dalber Ruben Sanchez; Marques, Marcelo Monteiro; Lamounier Camargos Resende, Jackson Antônio; de Souza, Wanderley; DaMatta, Renato Augusto; Seabra, Sergio Henrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 35
• Pages of publication: 12242 - 12264
• a: 12.292 ± 0.005 Å
• b: 19.974 ± 0.009 Å
• c: 12.365 ± 0.006 Å
• α: 90°
• β: 110.669 ± 0.018°
• γ: 90°
• Cell volume: 2840 ± 2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No