Information card for entry 4349994

Structure parameters

• Formula: C20 H18 Cl4 Fe2 N8 O2 S2
• Calculated formula: C20 H18 Cl4 Fe2 N8 O2 S2
• SMILES: [Fe]1234([n]5ccccc5C(=[N]1N=C1SCC(=O)N21)C)N1C(=N[N]3=C(c2[n]4cccc2)C)SCC1=O.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: An iron(iii) complex selectively mediated cancer cell death: crystal structure, DNA targeting and in vitro antitumor activities
• Authors of publication: Wu, Yi-Gang; Wang, Dong-Bo; Hu, Juan-Juan; Song, Xue-Qing; Xie, Cheng-Zhi; Ma, Zhong-Ying; Xu, Jing-Yuan
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 1040
• a: 9.2489 ± 0.0007 Å
• b: 11.9004 ± 0.001 Å
• c: 13.3311 ± 0.001 Å
• α: 87.832 ± 0.004°
• β: 75.554 ± 0.004°
• γ: 80.332 ± 0.004°
• Cell volume: 1400.71 ± 0.19 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No