Information card for entry 4317747

Structure parameters

• Formula: C12 H16 N4 O2 S
• Calculated formula: C12 H16 N4 O2 S
• SMILES: S=C(N/N=C(CC(=O)Nc1ccccc1OC)\C)N
• 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: 23.95 ± 0.007 Å
• b: 8.679 ± 0.001 Å
• c: 13.778 ± 0.003 Å
• α: 90°
• β: 109.43 ± 0.02°
• γ: 90°
• Cell volume: 2700.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No