Information card for entry 4317746

Structure parameters

• Formula: C14 H26 N6 O5 S4 Zn
• Calculated formula: C14 H26 N6 O5 S4 Zn
• SMILES: C1(=[S][Zn]2(N3C(=CC(=O)N13)C)([OH2])N1C(=CC(=O)N1C(=[S]2)N)C)N.CS(C)=O.CS(C)=O
• Title of publication: Metal-Induced Cyclization of Thiosemicarbazones Derived from β-Keto Amides and β-Keto Esters: Open-Chain and Cyclized Ligands in Zinc(II) Complexes
• Authors of publication: José S. Casas; María V. Castaño; Eduardo E. Castellano; Javier Ellena; María S. García-Tasende; Ángeles Gato; Agustín Sánchez; Luisa M. Sanjuán; José Sordo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1550 - 1557
• a: 10.71 ± 0.0003 Å
• b: 18.844 ± 0.0006 Å
• c: 12.107 ± 0.0004 Å
• α: 90°
• β: 97.485 ± 0.003°
• γ: 90°
• Cell volume: 2422.61 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No