Information card for entry 7024611

Structure parameters

• Common name: 3-Aminopyridine-2-carbaldehyde-thiosemicarbazone-dichlorido- zinc(ii) monoethanol solvate
• Chemical name: 3-Aminopyridine-2-carbaldehyde-thiosemicarbazone-dichlorido-zinc(II) monoethanol solvate
• Formula: C9 H15 Cl2 N5 O S Zn
• Calculated formula: C9 H15 Cl2 N5 O S Zn
• SMILES: [Zn]12(Cl)(Cl)[S]=C(N[N]2=Cc2[n]1cccc2N)N.OCC
• Title of publication: Fluorescence properties and cellular distribution of the investigational anticancer drug triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone) and its zinc(II) complex.
• Authors of publication: Kowol, Christian R.; Trondl, Robert; Arion, Vladimir B.; Jakupec, Michael A.; Lichtscheidl, Irene; Keppler, Bernhard K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 704 - 706
• a: 11.4639 ± 0.0007 Å
• b: 10.2716 ± 0.0005 Å
• c: 12.7509 ± 0.0007 Å
• α: 90°
• β: 99.422 ± 0.004°
• γ: 90°
• Cell volume: 1481.2 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0461
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No