Information card for entry 7056470

Structure parameters

• Formula: C11 H12 N2 O3 S
• Calculated formula: C11 H12 N2 O3 S
• SMILES: S=C(N1CCCC1)c1c(O)ccc(N(=O)=O)c1
• Title of publication: Versatile coordination ability of thioamide ligand in Ru(ii) complexes: synthesis, computational studies, in vitro anticancer activity and apoptosis induction
• Authors of publication: Kumar, Ramasamy Raj; Ramesh, Rengan; Małecki, Jan Grzegorz
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9130 - 9141
• a: 10.8253 ± 0.0006 Å
• b: 10.6426 ± 0.0006 Å
• c: 10.4358 ± 0.0006 Å
• α: 90°
• β: 101.913 ± 0.006°
• γ: 90°
• Cell volume: 1176.41 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No