Information card for entry 4335602

Structure parameters

• Formula: C13 H19 Cu N5 O4 S
• Calculated formula: C13 H19 Cu N5 O4 S
• SMILES: [Cu]1234SC(=N[N]3=Cc3[n]2c(ccc3)C[N]24CCC[C@H]2C(=O)O1)N.O.O
• Title of publication: Copper(II) Complexes with Highly Water-Soluble l- and d-Proline-Thiosemicarbazone Conjugates as Potential Inhibitors of Topoisomerase IIα
• Authors of publication: Felix Bacher; Éva A. Enyedy; Nóra V. Nagy; Antal Rockenbauer; Gabriella M. Bognár; Robert Trondl; Maria S. Novak; Erik Klapproth; Tamás Kiss; Vladimir B. Arion
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8895 - 8908
• a: 7.49 ± 0.0001 Å
• b: 10.0006 ± 0.0001 Å
• c: 21.5284 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1612.57 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No