Information card for entry 7061319

Structure parameters

• Formula: C34 H54 Cl F18 Fe2 N8 O4 P3
• Calculated formula: C34 H54 Cl F18 Fe2 N8 O4 P3
• Title of publication: A binuclear Fe(iii)/quinizarin complex as a structural model for anthracycline drugs binding to iron
• Authors of publication: do Nascimento, Juliana S.; de Sousa, Aurideia P.; Gondim, Ana C. S.; Sousa, Eduardo H. S.; Teixeira, Edson H.; do Nascimento Neto, Luiz Gonzaga; Bezerra, Beatriz Pinheiro; Ayala, Alejandro Pedro; Batista, Alzir A.; Vasconcelos, Igor F.; Oliveira, Francisco G. S.; Holanda, Alda K. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 5515 - 5525
• a: 16.0603 ± 0.0005 Å
• b: 16.6212 ± 0.0006 Å
• c: 17.6984 ± 0.0007 Å
• α: 90°
• β: 92.069 ± 0.002°
• γ: 90°
• Cell volume: 4721.4 ± 0.3 ų
• Cell temperature: 149.99 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No