Information card for entry 7219947

Structure parameters

• Formula: C14 H14 Fe N9 O3 S2
• Calculated formula: C14 H14 Fe N9 O3 S2
• SMILES: S1[Fe]234(SC(=N[N]2=Cc2[n]3cccc2)N)[n]2ccccc2C=[N]4N=C1N.O=N(=O)[O-]
• Title of publication: Significant photocytotoxic effect of an iron(III) complex of a Schiff base ligand derived from vitamin B6 and thiosemicarbazide in visible light
• Authors of publication: Hussain, Akhtar; Sarkar, Tukki; Banerjee, Samya
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.5486 ± 0.001 Å
• b: 9.3634 ± 0.0011 Å
• c: 12.5188 ± 0.0014 Å
• α: 102.762 ± 0.004°
• β: 101.769 ± 0.004°
• γ: 91.573 ± 0.004°
• Cell volume: 953.99 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No