Information card for entry 7054790

Structure parameters

• Formula: C17 H17 Cl Fe N3 O5 S
• Calculated formula: C17 H17 Cl Fe N3 O5 S
• SMILES: [Fe]123(Cl)Oc4cc(O)ccc4C=[N]2C(SC)=N[N]3=Cc2cccc(OC)c2O1.O
• Title of publication: Iron(iii) and nickel(ii) complexes as potential anticancer agents: synthesis, physicochemical and structural properties, cytotoxic activity and DNA interactions
• Authors of publication: Bal-Demirci, Tülay; Congur, Gulsah; Erdem, Arzum; Erdem-Kuruca, Serap; Özdemir, Namık; Akgün-Dar, Kadriye; Varol, Başak; Ülküseven, Bahri
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5643
• a: 12.9857 ± 0.0008 Å
• b: 7.8019 ± 0.0004 Å
• c: 19.1976 ± 0.0012 Å
• α: 90°
• β: 101.655 ± 0.005°
• γ: 90°
• Cell volume: 1904.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• 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: 0.1523
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No