Information card for entry 1503673

Structure parameters

• Chemical name: [Bis(3-aminopyridine-2-carbaldehyde thiosemicarbazonato)- N,N,S-iron(III)] nitrate hydrate
• Formula: C28 H46 Fe2 N22 O13 S4
• Calculated formula: C28 H40 Fe2 N22 O13 S4
• Title of publication: Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.
• Authors of publication: Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 5032 - 5043
• a: 9.2033 ± 0.0004 Å
• b: 23.0998 ± 0.0011 Å
• c: 21.2104 ± 0.0008 Å
• α: 90°
• β: 92.473 ± 0.003°
• γ: 90°
• Cell volume: 4505 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No