Information card for entry 7039798

Structure parameters

• Formula: C12 H10 N2 O S2
• Calculated formula: C12 H10 N2 O S2
• SMILES: s1cccc1C(=O)NC(=S)Nc1ccccc1
• Title of publication: Half-sandwich RuCl2(η(6)-p-cymene) core complexes containing sulfur donor aroylthiourea ligands: DNA and protein binding, DNA cleavage and cytotoxic studies.
• Authors of publication: Jeyalakshmi, Kumaramangalam; Haribabu, Jebiti; Bhuvanesh, Nattamai S. P.; Karvembu, Ramasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 12518 - 12531
• a: 9.669 ± 0.002 Å
• b: 4.7975 ± 0.0012 Å
• c: 25.794 ± 0.006 Å
• α: 90°
• β: 98.061 ± 0.002°
• γ: 90°
• Cell volume: 1184.7 ± 0.5 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No